snelliott/elstruct

ElStruct: Interface to various electronic structures codes to write input files and parse output files

Authors

Andreas V. Copan, Kevin. B. Moore III, Stephen J. Klippenstein Argonne National Laboratory

Features

READER:

1. HF, MP2, CC Electronic Energies
   • CFOUR 2, Gaussian09, Molpro2015, MRCC, Orca 4, Psi4 1
2. DFT Electronic Energies
   • Gaussian09, Orca 4, Psi4 1
3. Optimized Cartesian Coordinates
   • CFOUR 2, Gaussian09, Molpro2015, MRCC, Orca 4, Psi4 1
4. Optimized Z-Matrix
   • CFOUR 2, Gaussian09, Molpro2015, Psi4 1
5. Cartesian Gradient
   • CFOUR 2, Gaussian09, MRCC, Orca 4, Psi4 1
6. Cartesian Hessian
   • Gaussian09, Orca 4, Psi4 1
7. VPT2: Anh Freqs, ZPVE, X Matrix, VibroRot Matrix, Centrif.Consts
   • Gaussian09
8. IRC Geometries, Gradients, and Hessians
   • Gaussian09

WRITER:

1. Single-Point Energy
   • CFOUR 2, Gaussian09, Molpro2015, MRCC 2018, Psi4 1
2. Gradient
   • CFOUR 2, Gaussian09, Molpro2015, MRCC 2018, Psi4 1
3. Hessian
   • CFOUR 2, Gaussian09, Molpro2015, MRCC 2018, Psi4 1
4. Optimization (Full and Constrained)
   • CFOUR 2, Gaussian09, Molpro2015, MRCC 2018 (full), Psi4 1
5. VPT2
   • Gaussian9
6. IRC
   • Gaussian09

Contact

Kevin B. Moore III [kmoore@anl.gov]