Sir,
Can you please tell me how to interface pySpawn to another electronic structure package? Tell me which file to look at.
I really appreciate any help you can provide.

Jyotirmoy Ray

Dear PySpawn community and developers,

First, thank you for this great tool.
I want to run AIMS simulation of ethylene cation but I found the following issue:
because I have to use python2.7 for running Pyspawn, I installed the compatible tcpb version 0.6.0
as explained here: https://github.com/mtzgroup/tcpb-client
But then when I run pyspawn simulation script start_c2h4.py, previously modified to compute casdoublets
and with charge 1 and multiplicity 2 (UHF), I get the fatal error copied below, which suggest I cannot use unrestricted method with the mentioned version of TCPB. However, terachem will complain if I don't use unrestricted given that multiplicity is 2.

I listen to any suggestions or explanations you may have.
Kind regards
Manuel

"Allowed methods: {}".format(list(pb.JobInput.MethodType.keys())))
ValueError: Method specified is not available in this version of the TCPB client
Allowed methods: ['HF', 'CASE', 'SVWN1', 'SVWN3', 'SVWN5', 'SVWN', 'B3LYP1', 'B3LYP', 'B3LYP3', 'B3LYP5', 'BLYP', 'BHANDHLYP', 'PBE', 'REVPBE', 'PBE0', 'REVPBE0', 'WPBE', 'WPBEH', 'BOP', 'MUBOP', 'CAMB3LYP', 'B97', 'WB97', 'WB97X', 'WB97XD3', 'GFNXTB', 'GFN2XTB']

Most things that are monkey-patched (in general) can usually just be passed into an object's init method. Check out "composition vs. inheritance"

when building Hamiltonian, pySpawn uses self.T + self.V + self.tau +shift in build_H method in simulation.py.

Hamiltonian is defined as T + V + 2*D, so I think + self.tau is replaced + 2 * self.tau.