Dependency on QC Programs

Minimal requirements

Dependencies on quantum chemistry packages are different for each executable or module. Here the minimum requirements for binary executables automr, autosr, frag_guess_wfn and other various are listed:

  1. automr: PySCF, GAMESS
  2. autosr: Gaussian
  3. frag_guess_wfn: Gaussian
  4. Most of the utilities do not depend on quantum chemistry packages except that the modules py2gau, py2orca, py2molpro, etc, work with PySCF installed.

For people who cannot use Gaussian

The MOKIT developers understand that some people cannot (or do not want to) use Gaussian. You can set HF_prog=PySCF to call PySCF to perform the RHF/UHF calculations, e.g.

%mem=4GB
%nprocshared=2
#p CASSCF/cc-pVDZ

mokit{HF_prog=PySCF}

0 1
O      -0.23497692    0.90193619   -0.068688
H       1.26502308    0.90193619   -0.068688
H      -0.73568721    2.31589843   -0.068688

This does not require Gaussian installed on your computer.

Setup Gaussian and PySCF

Usually there are no special requirements on setup Gaussian.

When installing PySCF and MOKIT from conda, please read this instruction and this.

Read Section 2.3.7 and FAQs if you have trouble installing them or calling them with MOKIT.

Modify and Setup GAMESS

Note that the original GAMESS code can only deal with GVB <=12 pairs. But nowadays we can do hundreds of pairs. It is required by MOKIT to modify GAMESS to go beyond 12 pairs. See instructions in Section 4.4.10.

Also, you need to set the environment variables as mentioned in Section 2.3.4.

Additional requirements for using specific methods

Some methods supported by MOKIT cannot be used with minimal requirements above. Please read the documentation of "XXXX_prog" keywords of automr or autosr for more information. For example, DMRGSCF_prog of automr and CC_prog of autosr.

Here we provide a list for common used prog keywords and corresponding dependencies.

automr methodsadditional dependenciesinstructions
DMRGCI/DMRGSCFpyscf[dmrgscf] and Blockhere
CASPT2OpenMolcas/Molpro/ORCAhere
MRCISDSee keyword documentation
MC-PDFTpyscf-forge
autosr methodsadditional dependenciesinstructions
DLPNO-CCORCA

Setups for calling other QC programs

See Section 2.3.4 for setting environment variables for those programs. See Section 2.3.7 for installation tips and instructions.