Welcome!
Our research group focuses on the development of state-of-the-art
quantum chemical models, particularly many-body methods such as
perturbation theory and coupled cluster theory. We are among the
principal developers of the PSI
suite of quantum chemical programs. Some of our current projects include:
- Methods for computing chiroptical properties, such as optical rotation angles and circular dichroism spectra.
- The impact of solvent on molecular spectroscopic properties.
- Reduced-scaling approaches for excited states and response properties of large molecules.
- Photochemical reactions of radical species.
- Efficient implementations of quantum chemical models on modern high-performance computing hardware.
Crawford Lab News and Events
February 2013: Prof. Crawford gave a lecture in the Department
of Chemistry at the University of Washington in Seattle, Washington, on
February 6th. Profs. David
Masiello and Xiaosong
Li hosted the visit.
January 2013: Prof. Crawford attended a meeting at the NSF in Arlington, Virginia, for PIs in the Software Infrastructure for Sustained Innovation (SI2) program.
January 2013: The kick-off meeting for our software innovation institute was held January 7-8, 2013, at the Virginia Tech Executive Conference Center in Arlington, Virginia. The event was attended by 25 S2I2 participants and NSF program representatives.
November 2012: We have put together a new website for our NSF-funded "conceptualization phase" project: "A Sustainable Software Innovation Institute for Computational Chemistry and Materials Modeling (S2I2C2M2)".
November 2012: Prof. Crawford gave an invited lecture to the Department of Chemistry of the University at Buffalo, hosted by Prof. Jochen Autschbach.
September 2012: Prof. Crawford gave a plenary lecture at the CECAM conference on vibrational optical activity in Pisa, Italy. The meeting was organized by Chiara Cappelli (Università di Pisa/Scuola Normale Superiore, Italy), Kenneth Ruud (University of Tromsø, Norway), Magda Pecul-Kudelska (University of Warsaw, Poland), and Rina Dukor (BioTools, Inc.).
September 2012: Prof. Crawford gave an invited lecture at the University of Southampton, hosted by collaborator, Dr. Chris-Kriton Skylaris.
August 2012: Prof. Crawford has accepted an appointment as a senior editor for the Journal of Physical Chemistry, which is published by the American Chemical Society.
July 2012: Prof. Crawford gave an invited lecture at the biennial Gordon Conference on Computational Chemistry at Mt. Snow Resort in West Dover, Vermont. The meeting was organized by Julia Rice of IBM Research and Jay Ponder from Washington University. Prof. Crawford's lecture focused on excited states and interstellar chemistry.
July 2012: We were pleased to host visiting graduate students, Sangita Sen and Avijit Shee, for most of the month of July. They joined us from Prof. Debashis Mukherjee's group at the Raman Centre for Atomic, Molecular and Optical Sciences, part of the Indian Association for the Cultivation of Science in Kolkata, India.
July 2012: Prof. Crawford gave an invited lecture at the conference, "Coupled Cluster Theory and Related Techniques," a satellite symposium of the 2012 International Congress of Quantum Chemistry. The symposium was held at the Joint Institute for Laboratory Astrophysics (JILA) in Boulder, Colorado, July 1-3, and was organized by Profs. John Stanton (U. Texas) and Juergen Gauss (U. Mainz).
June 2012: We were pleased to host Prof. Rollin King and his student, Sarah Gretemann-Leo, from Bethel University in St. Paul, MN, for a brief visit to work on a new collaboration modeling solvation effects.
June 2012: Prof. Crawford gave an invited lecture at Chirality 2012, which was held in Ft. Worth, Texas, June 10-13. The meeting was organized by Profs. Daniel Armstrong and Kevin Schug of U. Texas, Arlington.
May 2012: The Crawford group is pleased to host summer research fellow, Mr. Ashutosh Kumar, from the Indian Institute of Technology (IIT) in Kharagpur, India.
May 2012: Dr. Ryan Fortenberry officially graduated as he participated in the Virginia Tech Graduate School commencement exercises. Prof. Crawford was proud to hood him during the ceremony.
May 2012: Prof. Crawford gave an invited lecture at the 2012 Southeastern Theoretical Chemistry Association (SETCA) meeting in Athens, Georgia. The meeting was organized by Prof. Wesley D. Allen.
May 2012: Prof. Crawford received the Virginia Tech Department of Chemistry's Viers faculty teaching award for 2012. He is the first faculty member to have won the award twice (last in 2005).
April 2012: The new PSI4 website is now open for business!
April 2012: Prof. Crawford gave an invited lecture at the NASA Astrobiology Conference in Atlanta, Georgia. The quantum chemistry symposium at the meeting was organized by newly minted Ph.D., Ryan Fortenberry.
April 2012: Prof. Crawford was chosen to receive Virginia Tech's Alumni Award for Research Excellence. This annual award goes to two faculty members chosen from among the university's 1,300 faculty.
April 2012: Prof. Crawford was honored to give the Robert S. Mulliken lecture at the University of Georgia on 15 April 2012.
March 2012: A second PSI4 workshop of the year was held at Georgia Tech, in Atlanta, Georgia, in preparation for the upcoming beta2 release of the code.
March 2012: Prof. Crawford attended the ACS national meeting in San Diego, his first as the PHYS Division's secretary/treasurer.
March 2012: The first beta release of PSI4 is now available to select collaborators!
February 2012: Congratulations to our newest Ph.D., Dr. Ryan Fortenberry, who successfully defended his dissertation on February 21st.
February 2012: We have launched a new website for the ACS Physical Chemistry Division (PHYS).
January 2012: A PSI4 workshop was held at Georgia Tech in Atlanta. Several members of the Crawford group participated as we work toward the first public release of the new version of the code.
December 2011: Prof. Crawford has been elected to serve as the secretary/treasurer of the Physical Chemistry (PHYS) Division of the American Chemical Society. His term began will run through the next five years, ending after the fall national ACS meeting in 2016.
November 2011: We hosted a workshop entitled, "Enabling the Next Generation of Quantum Chemistry", November 9th and 10th here on the Virgina Tech campus. This event focused on the development of shared software infrastructure for electronic structure theory packages, such as PSI4. The workshop was jointly sponsored by the U.S. National Science Foundation and the U.K. Engineering and Physical Sciences Research Council (EPSRC).
October 2011: Prof. Crawford's new paper with Prof. Kenneth Ruud of the University of Tromsø on the first computation of Raman optical activity spectra using coupled cluster theory has been identified as a "very important paper" by ChemPhysChem. The journal has issued a press release on the work.
October 2011: Prof. Crawford has been elected the new secretary/treasurer of the Physical Chemistry Division of the American Chemical Society. He succeeds Prof. Anne McCoy of Ohio State University whose excellent work during the last five years has set the bar very high, to say the least. His term runs through the end of 2016.
October 2011: Prof. Crawford gave an invited lecture in the chemistry department at Johns Hopkins University on October 4th. His host was Prof. David Yarkony.
September 2011: Prof. Crawford gave an invited lecture at the 7th Congress of International Society for Theoretical Chemical Physics (ISTCP) in Tokyo on September 3rd. The meeting was held at Waseda University and was organized by Prof. Hiromi Nakai.
August 2011: Prof. Crawford gave an invited lecture at the 47th Symposium for Theoretical Chemistry held at Sursee, Switzerland, August 21-25, 2011. The meeting was organized by Prof. Markus Reiher of the ETH in Zürich.
August 2011: The group wishes all the best to fifth-year student, Ryan Fortenberry, who left August 3rd for a short trip to South Africa and Botswana. Safe travels, Ryan!
July 2011: Prof. Crawford gave a plenary lecture at the 13th International Conference on Chiroptical Spectroscopy, held at Oxford, U.K. July 24-28, 2011.
July 2011: All the current Crawford-group members (and a former one) presented posters on their research at the 2011 WATOC meeting in Santiago de Compostela, Spain. In addition, congratulations go to Ryan Fortenberry and Marianne Mosch won poster prizes in an extremely competitive field.
July 2011: Prof. Crawford received the 2010 Dirac Medal of the World
Association of Theoretical and Computational Chemists (WATOC) before
his plenary lecture at the
recent congress in Santiago de
Compostela, Spain. The prize is awarded annually to "the outstanding
computational chemist in the world under the age of 40."
July 2011: The 2011 Cottrell Scholar conference was held at the Westin La Paloma Resort in Tucson, Arizona, July 6-8. The meeting, which is sponsored and organized by the Research Corporation, brings together Cottrell Scholars to discuss their research and education efforts.
June 2011: Prof. Crawford gave an invited lecture at the 2011 European Seminar on Computation Methods in Quantum Chemistry, which was held at Oscarsborg Fortress in Drøbak, Norway, June 16-19. The meeting was organized by Profs. Trygve Helgaker (U. Oslo), Jürgen Gauss (U. Mainz), and Fred Manby (U. Bristol).
June 2011: Prof. Crawford participated in a workshop on scientific software grand challenges, sponsored by the U.S. National Science Foundation and the U.K. Engineering and Physical Sciences Research Council. The meeting was held at Oxford University, June 13-15.
May 2011: Kudos go to Prof. Crawford's teaching assistants for General Chemistry for Majors (CHEM 1055/1056), Joan Zapiter (Brewer research group) and Harley McAlexander (Crawford group), both of whom did a superb job with their recitation sections.
April 2011: Prof. Crawford gave a lecture at the University of Massachusetts on April 7th, hosted by his old friend, Dr. Justin Fermann.
March 2011: Prof. Crawford gave a lecture at the 241st national meeting of the American Chemical Society in a symposium on local and fragment methods, organized by Profs. So Hirata and John Zhang.
March 2011: Ryan Fortenberry spent a fortnight at NASA Ames Research Center working with Dr. Tim Lee and his group on the simulation of rovibrational spectra.
March 2011: Prof. Crawford, Taylor Mach, and Harley McAlexander participated in a programmer's workshop on PSI4 at Georgia Tech. The workshop was organized by Prof. David Sherrill and his group.
January 2011: We are pleased to welcome into the Crawford group new graduate students Marianne Mosch from Methodist College in Fayetteville, North Carolina, and Harley McAlexander from Mississippi College in Clinton, Mississippi.
December 2010: Prof. Crawford gave an invited lecture at Pacifichem 2010 in Honolulu, Hawaii on December 18th. And this time (unlike 2005) he did actually go to the beach for about 15 minutes.
September 2010: Prof. Crawford gave a lecture at Wayne State University in Detroit on September 22nd, hosted by Prof. Andrés Cisneros.
June 2010: We were pleased to have Grant Lindh from Bethel University in St. Paul, Minnesota, as an undergraduate researcher in the Crawford lab for the summer of 2010. Grant had two projects: analysis of the effect of orbital optimization on optical rotations in chiral molecules and the role of doubly excited states in the electronic spectra of conjugated molecules.
May 2010: The latest in the Molecular Quantum Mechanics series of international conferences was held May 24-29, 2010 at the University of California, Berkeley in honor of Prof. Fritz Schaefer and his many contributions to quantum chemistry. Prof. Crawford was a co-organizer of the event with Profs. Rod Bartlett, Martin Head-Gordon, and David Sherrill. The Crawford group presented posters at the meeting.
May 2010: Dr. Ben Mintz accepted a postdoctoral position at Oak Ridge National Lab and departed the Crawford group on May 3rd. We miss him already!
May 2010: The Crawford group participated in the 2010 Southeastern Theoretical Chemistry Association meeting, which was held May 21-22 at the University of South Carolina. Profs. Vitaly Rassalov, Sophya Garashchuk, and Andreas Heyden were this year's organizers.
May 2010: Prof. Crawford gave a lecture on May 5th at the University of Warsaw, hosted by Prof. Bogumil Jeziorski.
April 2010: Prof. Crawford gave a C4 seminar on April 29th at the ETH in Zürich, Switzerland, hosted by Prof. Hans Peter Lüthi.
April 2010: Congratulations go to third-year student Ryan Fortenberry, whose graduate fellowship from the Virginia Space Grant Consortium has been renewed for a third year!
February 2010: The 50th Sanibel Symposium was held at St. Simon's Island, Georgia, February 24th through March 2nd, and was organized, as always, by the Quantum Theory Project at the University of Florida. The Crawford Group participated in the meeting: Ryan Fortenberry, Taylor Mach, and Dr. Ben Mintz all presented posters on their recent work on radicals, and Prof. Crawford gave a lecture highlighting the group's research on chiral molecules.
January 2010: The Raman Center for Atomic, Molecular, and Optical Sciences at the Indian Association for the Cultivation of Science in Kolkata, India hosted the conference, "Recent Advances in Many-Electron Theories" January 5-7. The event was organized by Prof. Debashis Mukherjee, and Prof. Crawford gave an invited lecture.
October 2009: Prof. Crawford visited the Department of Chemistry at the University of South Carolina, hosted by Prof. Vitaly Rassolov.
September 2009: The Crawford group participated in the 2009 PSI Developers Workshop September 24th and 25th. This year's workshop was hosted by the Center for Computational Chemistry at the University of Georgia.
August 2009: We are pleased to welcome new graduate student, Taylor Mach, who joins us from Bethel University in St. Paul, Minnesota. Taylor has received a prestigious graduate fellowship from the Institute for Critical Technology and Applied Science.
August 2009: Prof. Crawford gave a series of tutorial lectures on coupled cluster theory at the CTCC at the University of Oslo.
August 2009: Best wishes to Ryan Fortenberry and Lauren Fix on their marriage which started on Saturday, August 8th!
July 2009: Prof. Crawford gave a lecture at the Department of Chemistry at Universität Frankfurt, hosted by Prof. Andreas Dreuw.
June 2009: Congratulations to Dr. Ben Mintz and his wife, Christina, on the birth of their daughter, Gianna Isabella, on Wednesday, June 24th, at 6:08 am!
June 2009: Prof. Crawford gave a plenary lecture at the 13th International Congress of Quantum Chemistry in Helsinki, Finland. The meeting was organized by Prof. Pekka Pyykkö.
June 2009: Prof. Crawford gave a lecture at the Danish Society for Chemistry meeting in Odense, Denmark on June 12th. The theory section of the meeting was organized by Prof. Hans Jørgen Aagaard Jensen.
June 2009: Prof. Crawford gave a lecture on June 5th at the University of Bristol, hosted by Dr. Fred Manby.
June 2009: A special issue (actually three issues) of Molecular Physics honoring Prof. Henry F. Schaefer appeared this month. Prof. Crawford and Prof. David Sherrill served as guest editors.
May 2009: Congratulations again to second-year student Ryan Fortenberry, whose graduate fellowship from the Virginia Space Grant Consortium has been renewed for a second year!
March 2009: The workshop, "Recent Advances in Efficient Electron Correlation Methods", was held in Bensberg, Germany on March 11-13. The event was sponsored by the Deutsche Forschungsgemeinschaft and organized by Dr. Michael Hanrath (Uni. Köln), Dr. Alexander Auer (Uni. Chemnitz), and Prof. Dr. Christian Ochsenfeld (Uni. Tübingen). Prof. Crawford gave an invited lecture with a very long title.
February-August 2009: Prof. Crawford will serve as a visiting professor at the Center for Theoretical and Computational Chemistry at the University of Tromsø (hosted by Prof. Kenneth Ruud February to May) and the University of Oslo (hosted by Prof. Trygve Helgaker May to August).
November 2008: The 2008 Southeast Regional Meeting of the American Chemical Society (SERMACS) included a symposium on "Advances in Chirooptical Methods", organized by Prof. Prasad Polavarapu of Vanderbilt University. The meeting was held in Nashville, Tennessee, November 12-15, and Prof. Crawford spoke on some of the group's more recent work on optical activity of large molecules.
September 2008: The second Theory and Applications of Computational Chemistry (TACC) conference was held in Shanghai, China, September 22-28. Prof. Crawford gave an invited talk on optical activity, local correlation, and coupled cluster theory.
August 2008: Prof. Crawford gave a talk at the seventh national conference of the Molecular Education and Research Consortium in Undergraduate computational chemistRY (MERCURY), held at Hamilton College in Clinton, NY, August 3-5.
July 2008: The sixth congress of the International Society for Theoretical Chemical Physics (ISTCP) was held July 19-24 at the University of British Columbia in Vancouver. The conference is organized by Prof. Alexander Wang. Prof. Crawford's talk provided an overview of ab initio calculations of optical activity.
July 2008: The 2008 Cottrell Scholar conference was held at the Hilton El Conquistador Resort in Tucson, Arizona, July 9-13. The meeting, which is sponsored and organized by the Research Corporation, brings together Cottrell Scholars to discuss their research and education efforts. Prof. Crawford gave a talk on a series of "computational experiments" he has implemented in the VT undergraduate laboratory curriculum.
July 2008: The 13th international workshop on Quantum Systems in Chemistry and Physics (QSCP) was held at Michigan State University in East Lansing, Michigan. The event is being organized by Prof. Piotr Piecuch. Prof. Crawford spoke on recent work in local correlation.
June 2008: The symposium, "50 Years of Coupled Cluster Theory," at the University of Washington's Institute for Nuclear Theory was a tremendous success. The symposium brought together electronic structure and nuclear structure theorists to interact and to celebrate the essential contributions of Profs. Fritz Coester, Hermann Kümmel, Jiří Čížek, and Josef Paldus. Prof. Crawford gave a talk about the group's recent work on optical activity.
June 2008: We hosted the first University of Richmond/Virginia Tech Theoretical Chemistry Summit in the Crawford labs here in the Department of Chemistry at VT. Carol Parish, Kelling Donald, and René Kanters and their students at UR joined us here in Blacksburg for a full day of lectures and discussion of both schools' recent research in computational chemistry. Here's a photo from the event.
June 2008: A workshop was held at the University of Illinois's Materials Computation Center entitled, "Building Bridges between Computational Mathematics and Electronic Structure."
May 2008: Prof. Crawford gave an invited lecture on May 28th at the 91st Canadian Society for Chemistry Conference and Exhibition in Edmonton, Alberta, as part of a symposium honoring Prof. Michael Gerry.
May 2008: The 2008 meeting of the Southeastern Theoretical Chemistry Association was held on May 16 and 17 at the University of Alabama in Tuscaloosa, and Prof. Crawford gave an invited talk. The event was organized by Prof. David Dixon. Congratulations go to Ryan Fortenberry, who won an award for his outstanding poster at the meeting!
April 2008: Prof. Crawford gave a presentation at the upcoming 235th national meeting of the American Chemical Society as part of the symposium on Computational Spectroscopy organized by Profs. Krishnan Raghavachari and Bernhard Schlegel.
March 2008: Congratulations to first-year student Ryan Fortenberry, who recently received a graduate fellowship from the Virginia Space Grant Consortium!
February 2008: We hosted the "5th Workshop on Software Development in Electronic Structure Theory" here at Virginia Tech, with attendees from the University of Georgia, Georgia Tech, and the University of Chicago.
January-February 2008: We were pleased to have Prof. C. David Sherrill visiting our lab until the beginning of March as part of his sabbatical leave from the Department of Chemistry and Biochemistry at Georgia Tech.
September 2007: Prof. Crawford gave a talk and served as a session chair at the XIIth Workshop on Quantum Systems in Chemistry and Physics at the Royal Holloway University of London. Some photos of the event are available here. The 2008 QSCP meeting was organized by Prof. Piotr Piecuch at Michigan State University.
August 2007: Prof. Crawford gave a talk at the Laboratoire de Chimie Quantique at the Université Louis Pasteur in Strasbourg, France on August 28th. Prof. Alain Strich and Dr. Chantal Daniel were most gracious hosts.
July 2007: The 2007 PSI3 workshop was held at the Center for Computational Chemistry (CCC) at the University of Georgia on July 27 and 28. About 20 developers attended the meeting, which was perhaps our most productive to date. Some candid photos can be found here. After the meeting, Prof. Wesley Allen and his family took us up to Russell Lake for some boating, innertube-riding, and attempted water skiing. More photos of the event can be found here.
June 2007: Following the meeting in Budapest, Prof. Peter Schreiner hosted Prof. Crawford's visit to the Justus Liebig Universität, in Gießen, Germany. Here are a few photos from the trip.
May-June 2007:"Molecular Quantum Mechanics: Analytic Gradients and Beyond", an international conference honoring Prof. Peter Pulay, was held in Budapest, Hungary, May 29 - June 3, 2007. Prof. Crawford was fortunate to serve as a session chair at the meeting.
May 2007:We enjoyed a visit by Prof. Peter M. W. Gill of the Australian National University during the week following the SETCA meeting in Blacksburg.
May 2007:Virginia Tech hosted the 36th annual meeting of the Southeastern Theoretical Chemistry Association (SETCA) on May 18th and 19th, 2007. Profs. Crawford, Troya, and Valeev organized the meeting.
April 2007: We released version 3.3.0 of the PSI3 open-source quantum chemistry package, and our J. Comp. Chem. paper describing the code appeared in print.
March 2007:Prof. Crawford recently co-organized "Implications and Applications of Chirality in Physical Chemistry", a symposium at the 233rd national meeting of the American Chemical Society, Chicago, Illinois, March 25-29, 2007.
January 2013: Prof. Crawford attended a meeting at the NSF in Arlington, Virginia, for PIs in the Software Infrastructure for Sustained Innovation (SI2) program.
January 2013: The kick-off meeting for our software innovation institute was held January 7-8, 2013, at the Virginia Tech Executive Conference Center in Arlington, Virginia. The event was attended by 25 S2I2 participants and NSF program representatives.
November 2012: We have put together a new website for our NSF-funded "conceptualization phase" project: "A Sustainable Software Innovation Institute for Computational Chemistry and Materials Modeling (S2I2C2M2)".
November 2012: Prof. Crawford gave an invited lecture to the Department of Chemistry of the University at Buffalo, hosted by Prof. Jochen Autschbach.
September 2012: Prof. Crawford gave a plenary lecture at the CECAM conference on vibrational optical activity in Pisa, Italy. The meeting was organized by Chiara Cappelli (Università di Pisa/Scuola Normale Superiore, Italy), Kenneth Ruud (University of Tromsø, Norway), Magda Pecul-Kudelska (University of Warsaw, Poland), and Rina Dukor (BioTools, Inc.).
September 2012: Prof. Crawford gave an invited lecture at the University of Southampton, hosted by collaborator, Dr. Chris-Kriton Skylaris.
August 2012: Prof. Crawford has accepted an appointment as a senior editor for the Journal of Physical Chemistry, which is published by the American Chemical Society.
July 2012: Prof. Crawford gave an invited lecture at the biennial Gordon Conference on Computational Chemistry at Mt. Snow Resort in West Dover, Vermont. The meeting was organized by Julia Rice of IBM Research and Jay Ponder from Washington University. Prof. Crawford's lecture focused on excited states and interstellar chemistry.
July 2012: We were pleased to host visiting graduate students, Sangita Sen and Avijit Shee, for most of the month of July. They joined us from Prof. Debashis Mukherjee's group at the Raman Centre for Atomic, Molecular and Optical Sciences, part of the Indian Association for the Cultivation of Science in Kolkata, India.
July 2012: Prof. Crawford gave an invited lecture at the conference, "Coupled Cluster Theory and Related Techniques," a satellite symposium of the 2012 International Congress of Quantum Chemistry. The symposium was held at the Joint Institute for Laboratory Astrophysics (JILA) in Boulder, Colorado, July 1-3, and was organized by Profs. John Stanton (U. Texas) and Juergen Gauss (U. Mainz).
June 2012: We were pleased to host Prof. Rollin King and his student, Sarah Gretemann-Leo, from Bethel University in St. Paul, MN, for a brief visit to work on a new collaboration modeling solvation effects.
June 2012: Prof. Crawford gave an invited lecture at Chirality 2012, which was held in Ft. Worth, Texas, June 10-13. The meeting was organized by Profs. Daniel Armstrong and Kevin Schug of U. Texas, Arlington.
May 2012: The Crawford group is pleased to host summer research fellow, Mr. Ashutosh Kumar, from the Indian Institute of Technology (IIT) in Kharagpur, India.
May 2012: Dr. Ryan Fortenberry officially graduated as he participated in the Virginia Tech Graduate School commencement exercises. Prof. Crawford was proud to hood him during the ceremony.
May 2012: Prof. Crawford gave an invited lecture at the 2012 Southeastern Theoretical Chemistry Association (SETCA) meeting in Athens, Georgia. The meeting was organized by Prof. Wesley D. Allen.
May 2012: Prof. Crawford received the Virginia Tech Department of Chemistry's Viers faculty teaching award for 2012. He is the first faculty member to have won the award twice (last in 2005).
April 2012: The new PSI4 website is now open for business!
April 2012: Prof. Crawford gave an invited lecture at the NASA Astrobiology Conference in Atlanta, Georgia. The quantum chemistry symposium at the meeting was organized by newly minted Ph.D., Ryan Fortenberry.
April 2012: Prof. Crawford was chosen to receive Virginia Tech's Alumni Award for Research Excellence. This annual award goes to two faculty members chosen from among the university's 1,300 faculty.
April 2012: Prof. Crawford was honored to give the Robert S. Mulliken lecture at the University of Georgia on 15 April 2012.
March 2012: A second PSI4 workshop of the year was held at Georgia Tech, in Atlanta, Georgia, in preparation for the upcoming beta2 release of the code.
March 2012: Prof. Crawford attended the ACS national meeting in San Diego, his first as the PHYS Division's secretary/treasurer.
March 2012: The first beta release of PSI4 is now available to select collaborators!
February 2012: Congratulations to our newest Ph.D., Dr. Ryan Fortenberry, who successfully defended his dissertation on February 21st.
February 2012: We have launched a new website for the ACS Physical Chemistry Division (PHYS).
January 2012: A PSI4 workshop was held at Georgia Tech in Atlanta. Several members of the Crawford group participated as we work toward the first public release of the new version of the code.
December 2011: Prof. Crawford has been elected to serve as the secretary/treasurer of the Physical Chemistry (PHYS) Division of the American Chemical Society. His term began will run through the next five years, ending after the fall national ACS meeting in 2016.
November 2011: We hosted a workshop entitled, "Enabling the Next Generation of Quantum Chemistry", November 9th and 10th here on the Virgina Tech campus. This event focused on the development of shared software infrastructure for electronic structure theory packages, such as PSI4. The workshop was jointly sponsored by the U.S. National Science Foundation and the U.K. Engineering and Physical Sciences Research Council (EPSRC).
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| Participants at the NSF/EPSRC Software Workshop at Virginia Tech,
November 9-10, 2011. From left to right: Edward Valeev (VT), Keith Refson (Rutherford Appleton Laboratory), David Sherrill (Georgia Tech), Lyudmila Slipchecnko (Purdue U.), Paul Kelly (Imperial College, London), Anna Krylov (U. Southern California), Peter Knowles (Cardiff U.), Chris-Kriton Skylaris (U. Southampton), Eric Deumens (U. Florida), Ram Ramanujam (LSU), Francis Russell (Imperial College, London), Berny Schlegel (Wayne State U.), Ryan Fortenberry (VT), Martyn Guest (Cardiff U.), Justus Calvin (VT), Robert Harrison (U. Tennessee), Todd Martinez (Stanford U.), Taylor Mach (VT), Daniel Crawford (VT), Simon McIntosh-Smith (U. Bristol) |
October 2011: Prof. Crawford's new paper with Prof. Kenneth Ruud of the University of Tromsø on the first computation of Raman optical activity spectra using coupled cluster theory has been identified as a "very important paper" by ChemPhysChem. The journal has issued a press release on the work.
October 2011: Prof. Crawford has been elected the new secretary/treasurer of the Physical Chemistry Division of the American Chemical Society. He succeeds Prof. Anne McCoy of Ohio State University whose excellent work during the last five years has set the bar very high, to say the least. His term runs through the end of 2016.
October 2011: Prof. Crawford gave an invited lecture in the chemistry department at Johns Hopkins University on October 4th. His host was Prof. David Yarkony.
September 2011: Prof. Crawford gave an invited lecture at the 7th Congress of International Society for Theoretical Chemical Physics (ISTCP) in Tokyo on September 3rd. The meeting was held at Waseda University and was organized by Prof. Hiromi Nakai.
August 2011: Prof. Crawford gave an invited lecture at the 47th Symposium for Theoretical Chemistry held at Sursee, Switzerland, August 21-25, 2011. The meeting was organized by Prof. Markus Reiher of the ETH in Zürich.
August 2011: The group wishes all the best to fifth-year student, Ryan Fortenberry, who left August 3rd for a short trip to South Africa and Botswana. Safe travels, Ryan!
July 2011: Prof. Crawford gave a plenary lecture at the 13th International Conference on Chiroptical Spectroscopy, held at Oxford, U.K. July 24-28, 2011.
July 2011: All the current Crawford-group members (and a former one) presented posters on their research at the 2011 WATOC meeting in Santiago de Compostela, Spain. In addition, congratulations go to Ryan Fortenberry and Marianne Mosch won poster prizes in an extremely competitive field.
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| Ryan Fortenberry | Taylor Mach | Harley McAlexander |
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| Ben Mintz | Marianne Mosch |
July 2011: The 2011 Cottrell Scholar conference was held at the Westin La Paloma Resort in Tucson, Arizona, July 6-8. The meeting, which is sponsored and organized by the Research Corporation, brings together Cottrell Scholars to discuss their research and education efforts.
June 2011: Prof. Crawford gave an invited lecture at the 2011 European Seminar on Computation Methods in Quantum Chemistry, which was held at Oscarsborg Fortress in Drøbak, Norway, June 16-19. The meeting was organized by Profs. Trygve Helgaker (U. Oslo), Jürgen Gauss (U. Mainz), and Fred Manby (U. Bristol).
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| Participants at ESCMQC 2011 (photo courtesy R. Lindh) |
June 2011: Prof. Crawford participated in a workshop on scientific software grand challenges, sponsored by the U.S. National Science Foundation and the U.K. Engineering and Physical Sciences Research Council. The meeting was held at Oxford University, June 13-15.
May 2011: Kudos go to Prof. Crawford's teaching assistants for General Chemistry for Majors (CHEM 1055/1056), Joan Zapiter (Brewer research group) and Harley McAlexander (Crawford group), both of whom did a superb job with their recitation sections.
April 2011: Prof. Crawford gave a lecture at the University of Massachusetts on April 7th, hosted by his old friend, Dr. Justin Fermann.
March 2011: Prof. Crawford gave a lecture at the 241st national meeting of the American Chemical Society in a symposium on local and fragment methods, organized by Profs. So Hirata and John Zhang.
March 2011: Ryan Fortenberry spent a fortnight at NASA Ames Research Center working with Dr. Tim Lee and his group on the simulation of rovibrational spectra.
March 2011: Prof. Crawford, Taylor Mach, and Harley McAlexander participated in a programmer's workshop on PSI4 at Georgia Tech. The workshop was organized by Prof. David Sherrill and his group.
January 2011: We are pleased to welcome into the Crawford group new graduate students Marianne Mosch from Methodist College in Fayetteville, North Carolina, and Harley McAlexander from Mississippi College in Clinton, Mississippi.
December 2010: Prof. Crawford gave an invited lecture at Pacifichem 2010 in Honolulu, Hawaii on December 18th. And this time (unlike 2005) he did actually go to the beach for about 15 minutes.
September 2010: Prof. Crawford gave a lecture at Wayne State University in Detroit on September 22nd, hosted by Prof. Andrés Cisneros.
June 2010: We were pleased to have Grant Lindh from Bethel University in St. Paul, Minnesota, as an undergraduate researcher in the Crawford lab for the summer of 2010. Grant had two projects: analysis of the effect of orbital optimization on optical rotations in chiral molecules and the role of doubly excited states in the electronic spectra of conjugated molecules.
May 2010: The latest in the Molecular Quantum Mechanics series of international conferences was held May 24-29, 2010 at the University of California, Berkeley in honor of Prof. Fritz Schaefer and his many contributions to quantum chemistry. Prof. Crawford was a co-organizer of the event with Profs. Rod Bartlett, Martin Head-Gordon, and David Sherrill. The Crawford group presented posters at the meeting.
May 2010: Dr. Ben Mintz accepted a postdoctoral position at Oak Ridge National Lab and departed the Crawford group on May 3rd. We miss him already!
May 2010: The Crawford group participated in the 2010 Southeastern Theoretical Chemistry Association meeting, which was held May 21-22 at the University of South Carolina. Profs. Vitaly Rassalov, Sophya Garashchuk, and Andreas Heyden were this year's organizers.
May 2010: Prof. Crawford gave a lecture on May 5th at the University of Warsaw, hosted by Prof. Bogumil Jeziorski.
April 2010: Prof. Crawford gave a C4 seminar on April 29th at the ETH in Zürich, Switzerland, hosted by Prof. Hans Peter Lüthi.
April 2010: Congratulations go to third-year student Ryan Fortenberry, whose graduate fellowship from the Virginia Space Grant Consortium has been renewed for a third year!
February 2010: The 50th Sanibel Symposium was held at St. Simon's Island, Georgia, February 24th through March 2nd, and was organized, as always, by the Quantum Theory Project at the University of Florida. The Crawford Group participated in the meeting: Ryan Fortenberry, Taylor Mach, and Dr. Ben Mintz all presented posters on their recent work on radicals, and Prof. Crawford gave a lecture highlighting the group's research on chiral molecules.
January 2010: The Raman Center for Atomic, Molecular, and Optical Sciences at the Indian Association for the Cultivation of Science in Kolkata, India hosted the conference, "Recent Advances in Many-Electron Theories" January 5-7. The event was organized by Prof. Debashis Mukherjee, and Prof. Crawford gave an invited lecture.
October 2009: Prof. Crawford visited the Department of Chemistry at the University of South Carolina, hosted by Prof. Vitaly Rassolov.
September 2009: The Crawford group participated in the 2009 PSI Developers Workshop September 24th and 25th. This year's workshop was hosted by the Center for Computational Chemistry at the University of Georgia.
August 2009: We are pleased to welcome new graduate student, Taylor Mach, who joins us from Bethel University in St. Paul, Minnesota. Taylor has received a prestigious graduate fellowship from the Institute for Critical Technology and Applied Science.
August 2009: Prof. Crawford gave a series of tutorial lectures on coupled cluster theory at the CTCC at the University of Oslo.
August 2009: Best wishes to Ryan Fortenberry and Lauren Fix on their marriage which started on Saturday, August 8th!
July 2009: Prof. Crawford gave a lecture at the Department of Chemistry at Universität Frankfurt, hosted by Prof. Andreas Dreuw.
June 2009: Congratulations to Dr. Ben Mintz and his wife, Christina, on the birth of their daughter, Gianna Isabella, on Wednesday, June 24th, at 6:08 am!
June 2009: Prof. Crawford gave a plenary lecture at the 13th International Congress of Quantum Chemistry in Helsinki, Finland. The meeting was organized by Prof. Pekka Pyykkö.
June 2009: Prof. Crawford gave a lecture at the Danish Society for Chemistry meeting in Odense, Denmark on June 12th. The theory section of the meeting was organized by Prof. Hans Jørgen Aagaard Jensen.
June 2009: Prof. Crawford gave a lecture on June 5th at the University of Bristol, hosted by Dr. Fred Manby.
June 2009: A special issue (actually three issues) of Molecular Physics honoring Prof. Henry F. Schaefer appeared this month. Prof. Crawford and Prof. David Sherrill served as guest editors.
May 2009: Congratulations again to second-year student Ryan Fortenberry, whose graduate fellowship from the Virginia Space Grant Consortium has been renewed for a second year!
March 2009: The workshop, "Recent Advances in Efficient Electron Correlation Methods", was held in Bensberg, Germany on March 11-13. The event was sponsored by the Deutsche Forschungsgemeinschaft and organized by Dr. Michael Hanrath (Uni. Köln), Dr. Alexander Auer (Uni. Chemnitz), and Prof. Dr. Christian Ochsenfeld (Uni. Tübingen). Prof. Crawford gave an invited lecture with a very long title.
February-August 2009: Prof. Crawford will serve as a visiting professor at the Center for Theoretical and Computational Chemistry at the University of Tromsø (hosted by Prof. Kenneth Ruud February to May) and the University of Oslo (hosted by Prof. Trygve Helgaker May to August).
November 2008: The 2008 Southeast Regional Meeting of the American Chemical Society (SERMACS) included a symposium on "Advances in Chirooptical Methods", organized by Prof. Prasad Polavarapu of Vanderbilt University. The meeting was held in Nashville, Tennessee, November 12-15, and Prof. Crawford spoke on some of the group's more recent work on optical activity of large molecules.
September 2008: The second Theory and Applications of Computational Chemistry (TACC) conference was held in Shanghai, China, September 22-28. Prof. Crawford gave an invited talk on optical activity, local correlation, and coupled cluster theory.
| September 2008: The congress of the World Association of Theoretical Chemists (WATOC), was held in Sydney, Australia, September 14-19. The event was superbly organized by Prof. Leo Radom. Prof. Crawford gave an invited talk on the PSI3 quantum chemistry program package. |
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August 2008: Prof. Crawford gave a talk at the seventh national conference of the Molecular Education and Research Consortium in Undergraduate computational chemistRY (MERCURY), held at Hamilton College in Clinton, NY, August 3-5.
July 2008: The sixth congress of the International Society for Theoretical Chemical Physics (ISTCP) was held July 19-24 at the University of British Columbia in Vancouver. The conference is organized by Prof. Alexander Wang. Prof. Crawford's talk provided an overview of ab initio calculations of optical activity.
July 2008: The 2008 Cottrell Scholar conference was held at the Hilton El Conquistador Resort in Tucson, Arizona, July 9-13. The meeting, which is sponsored and organized by the Research Corporation, brings together Cottrell Scholars to discuss their research and education efforts. Prof. Crawford gave a talk on a series of "computational experiments" he has implemented in the VT undergraduate laboratory curriculum.
July 2008: The 13th international workshop on Quantum Systems in Chemistry and Physics (QSCP) was held at Michigan State University in East Lansing, Michigan. The event is being organized by Prof. Piotr Piecuch. Prof. Crawford spoke on recent work in local correlation.
June 2008: The symposium, "50 Years of Coupled Cluster Theory," at the University of Washington's Institute for Nuclear Theory was a tremendous success. The symposium brought together electronic structure and nuclear structure theorists to interact and to celebrate the essential contributions of Profs. Fritz Coester, Hermann Kümmel, Jiří Čížek, and Josef Paldus. Prof. Crawford gave a talk about the group's recent work on optical activity.
June 2008: We hosted the first University of Richmond/Virginia Tech Theoretical Chemistry Summit in the Crawford labs here in the Department of Chemistry at VT. Carol Parish, Kelling Donald, and René Kanters and their students at UR joined us here in Blacksburg for a full day of lectures and discussion of both schools' recent research in computational chemistry. Here's a photo from the event.
June 2008: A workshop was held at the University of Illinois's Materials Computation Center entitled, "Building Bridges between Computational Mathematics and Electronic Structure."
May 2008: Prof. Crawford gave an invited lecture on May 28th at the 91st Canadian Society for Chemistry Conference and Exhibition in Edmonton, Alberta, as part of a symposium honoring Prof. Michael Gerry.
May 2008: The 2008 meeting of the Southeastern Theoretical Chemistry Association was held on May 16 and 17 at the University of Alabama in Tuscaloosa, and Prof. Crawford gave an invited talk. The event was organized by Prof. David Dixon. Congratulations go to Ryan Fortenberry, who won an award for his outstanding poster at the meeting!
April 2008: Prof. Crawford gave a presentation at the upcoming 235th national meeting of the American Chemical Society as part of the symposium on Computational Spectroscopy organized by Profs. Krishnan Raghavachari and Bernhard Schlegel.
March 2008: Congratulations to first-year student Ryan Fortenberry, who recently received a graduate fellowship from the Virginia Space Grant Consortium!
February 2008: We hosted the "5th Workshop on Software Development in Electronic Structure Theory" here at Virginia Tech, with attendees from the University of Georgia, Georgia Tech, and the University of Chicago.
January-February 2008: We were pleased to have Prof. C. David Sherrill visiting our lab until the beginning of March as part of his sabbatical leave from the Department of Chemistry and Biochemistry at Georgia Tech.
| December 2007: The December 6th issue of J. Phys. Chem. A includes a feature article from the Crawford group, including the cover image to the right. |
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September 2007: Prof. Crawford gave a talk and served as a session chair at the XIIth Workshop on Quantum Systems in Chemistry and Physics at the Royal Holloway University of London. Some photos of the event are available here. The 2008 QSCP meeting was organized by Prof. Piotr Piecuch at Michigan State University.
August 2007: Prof. Crawford gave a talk at the Laboratoire de Chimie Quantique at the Université Louis Pasteur in Strasbourg, France on August 28th. Prof. Alain Strich and Dr. Chantal Daniel were most gracious hosts.
July 2007: The 2007 PSI3 workshop was held at the Center for Computational Chemistry (CCC) at the University of Georgia on July 27 and 28. About 20 developers attended the meeting, which was perhaps our most productive to date. Some candid photos can be found here. After the meeting, Prof. Wesley Allen and his family took us up to Russell Lake for some boating, innertube-riding, and attempted water skiing. More photos of the event can be found here.
June 2007: Following the meeting in Budapest, Prof. Peter Schreiner hosted Prof. Crawford's visit to the Justus Liebig Universität, in Gießen, Germany. Here are a few photos from the trip.
May-June 2007:"Molecular Quantum Mechanics: Analytic Gradients and Beyond", an international conference honoring Prof. Peter Pulay, was held in Budapest, Hungary, May 29 - June 3, 2007. Prof. Crawford was fortunate to serve as a session chair at the meeting.
May 2007:We enjoyed a visit by Prof. Peter M. W. Gill of the Australian National University during the week following the SETCA meeting in Blacksburg.
May 2007:Virginia Tech hosted the 36th annual meeting of the Southeastern Theoretical Chemistry Association (SETCA) on May 18th and 19th, 2007. Profs. Crawford, Troya, and Valeev organized the meeting.
April 2007: We released version 3.3.0 of the PSI3 open-source quantum chemistry package, and our J. Comp. Chem. paper describing the code appeared in print.
March 2007:Prof. Crawford recently co-organized "Implications and Applications of Chirality in Physical Chemistry", a symposium at the 233rd national meeting of the American Chemical Society, Chicago, Illinois, March 25-29, 2007.
