1.1 Introduction to MOKIT
The full name of MOKIT is Molecular Orbital KIT. MOKIT offers various utilities
and modules to transfer MOs among various quantum chemistry software packages.
Besides, the automr
program in MOKIT can set up and run common multi-reference
calculations in a black-box way.
A list of important utilities along with their functions are shown below

With MOKIT, one can perform multi-reference calculations in a quite simple way, and utilize the best modules of each program, e.g.
UHF(UNO) -> CASSCF -> CASPT2
Gaussian PySCF OpenMolcas
or
UHF(UNO) -> GVB -> CASSCF -> NEVPT2
Gaussian GAMESS PySCF PySCF
or
RHF -> GVB -> CASSCF -> ic-MRCISD+Q
Gaussian GAMESS PySCF OpenMolcas
Negligible energy loss (usually < 1e-6 a.u., for the same wave function method in two programs) are ensured during transferring MOs, since the basis order of angular momentum up to H(i.e. l=5) is explicitly considered.
Note that although MOKIT aims to make the multi-reference calculations black-box, the users are still required to have practical experiences of quantum chemistry computations (e.g. familiar with routine DFT calculations in Gaussian). You are encouraged to learn how to use Gaussian first if you are a fresh hand. See Appendix A2 for more information.