Pinned Repositories
BDF-Manual
Documentation of BDF quantum chemistry program package
G2C4
An interface program between Gaussian and CFour.
MolBO
Generate NBO-47 file from the output file of MOLPRO.
Molden2AIM
Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
MultiState
An interface program of approximate spin-orbit coupling for spin-forbidden reactions involving multiple spin states.
NBO2Molden
Converts NBO's plot files into Molden format
RelEPro
A utility program to calculate one-electron properties based on the eXact 2-Component (X2C) all-electron quasi-relativistic Hamiltonian and its local approximations.
SGroup123
SGroup123 is a program to analyze space group symmetry for 1D, 2D, and 3D periodic systems.
UniMoVib
a unified interface for molecular harmonic vibrational frequency calculations
zorkzou.github.io
zorkzou's Repositories
zorkzou/Molden2AIM
Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
zorkzou/UniMoVib
a unified interface for molecular harmonic vibrational frequency calculations
zorkzou/G2C4
An interface program between Gaussian and CFour.
zorkzou/MultiState
An interface program of approximate spin-orbit coupling for spin-forbidden reactions involving multiple spin states.
zorkzou/RelEPro
A utility program to calculate one-electron properties based on the eXact 2-Component (X2C) all-electron quasi-relativistic Hamiltonian and its local approximations.
zorkzou/NBO2Molden
Converts NBO's plot files into Molden format
zorkzou/MolBO
Generate NBO-47 file from the output file of MOLPRO.
zorkzou/SGroup123
SGroup123 is a program to analyze space group symmetry for 1D, 2D, and 3D periodic systems.
zorkzou/zorkzou.github.io