<scp>pyVPT2</scp>: Interoperable software for anharmonic vibrational frequency calculations
Abstract
We present pyVPT2, a program to perform second-order vibrational perturbation theory (VPT2) computations to obtain anharmonic vibrational frequencies. This program is written in Python and can utilize any of the several quantum chemistry programs that have been interfaced to the QCEngine project of the Molecular Sciences Software Institute (MolSSI). The requisite single point energy, gradient, or Hessian computations can be automatically performed in a distributed-parallel fashion by optionally using the MolSSI’s QCFractal software. With pyVPT2, VPT2 anharmonic frequencies can now be computed using quantum chemistry programs that lack their own VPT2 capabilities.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (2)
Philip M. Nelson
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology , Atlanta, Georgia 30332-0400,
C. David Sherrill
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology 1 , Atlanta, Georgia 30332-0400,