Questions tagged [psi4]

For questions about using the Psi4 Quantum Chemistry Package.

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8
votes
1answer
46 views

Error running psi4 on charged molecules

I am running a simple energy calculation on a conformer of 3-Sulfopropyl methacrylate, which is given my C=C(C)C(=O)OCCCS(=O)(=O)[O-]. This is my workflow: ...
8
votes
2answers
249 views

How do I figure out how many monomer configurations I need for my simulation?

I am running a quantum mechanical simulation on Psi4 for a certain number of monomers to generate data for a database. Some of these monomers are short, while some are long. At the moment, I am ...
7
votes
2answers
129 views

What do the indices mean in an FCIDUMP file?

I generated an FCIDUMP file, which is copied below ...
26
votes
6answers
467 views

Is there a free package with robust CASSCF functionality?

Among free software packages, which one has robust CASSCF functionality? The FCI solver can be implemented in either way, e.g., direct solver, DMRG, etc.
17
votes
1answer
240 views

Alternatives to VEDA 4 vibrational energy distribution analysis software?

Said software is useful when you need to assign the peaks in vibrational spectra to different vibrational modes found in a hessian calculation for a given molecule, as described in Jamróz, Michał H. “...
17
votes
1answer
149 views

Exchange-Correlation Two-Electron Integrals

Do any freely available or proprietary electronic structure packages explicitly compute two-electron exchange correlation integrals? I have found a few derivations to calculate excited state ...