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 2008: Prof. Crawford will give a 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 will be held on May 16 and 17 at the University of Alabama in Tuscaloosa. The event is organized by Prof. David Dixon.
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 will be 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.
May 2008: The 2008 meeting of the Southeastern Theoretical Chemistry Association will be held on May 16 and 17 at the University of Alabama in Tuscaloosa. The event is organized by Prof. David Dixon.
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. |
|
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 will be 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.
