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 PSI3
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.
- 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
May 2010:The next installment of the Molecular Quantum Mechanics
series of international conferences will be held May 24-29, 2010 at the
University of California, Berkeley to honor Prof. Fritz Schaefer
and his many contributions to quantum chemistry. Prof. Crawford is a
co-organizer of the event with Profs. Rod Bartlett, Martin
Head-Gordon, and David Sherrill.
January 2010: The Raman Center for Atomic, Molecular, and Optical Sciences at the Indian Association for the Advancement of Science in Kolkata, India will host the conference, "Recent Advances in Many-Electron Theories." The event is being organized by Prof. Debashis Mukherjee, and Prof. Crawford will give an invited lecture.
October 2009: Prof. Crawford will visit the Department of Chemistry at the University of South Carolina, hosted by Prof. Vitaly Rassolov.
September 2009: The Crawford group will participate in the 2009 PSI Developers Workshop September 24th and 25th. This year's workshop will be 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 recent 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 2010: The Raman Center for Atomic, Molecular, and Optical Sciences at the Indian Association for the Advancement of Science in Kolkata, India will host the conference, "Recent Advances in Many-Electron Theories." The event is being organized by Prof. Debashis Mukherjee, and Prof. Crawford will give an invited lecture.
October 2009: Prof. Crawford will visit the Department of Chemistry at the University of South Carolina, hosted by Prof. Vitaly Rassolov.
September 2009: The Crawford group will participate in the 2009 PSI Developers Workshop September 24th and 25th. This year's workshop will be 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 recent 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.
