Questions tagged [psi4]
For questions about using the Psi4 Quantum Chemistry Package.
9
questions
3
votes
1
answer
68
views
Decay rate of DSD-PBEPBE-D3BJ
I gave up on the wB97X-2(TQZ) functional, which would have an exact decay rate of -1/r, re: my previous question and decided to use DSD-PBEPBE-D3BJ, which is available on vanilla Psi4. I then looked ...
- 806
1
vote
1
answer
59
views
How do I install the beta5 version of PSI4 on my WebMO Basic server?
Installing the basic version of PSI4 on my personal LG Gram 360 (with a Windows OS), used as a my-own WebMO Basic server, was done according to the WebMO tutorial. I then tried to compute the energy ...
- 806
7
votes
1
answer
188
views
Computing analytic derivatives of molecular Hamiltonians obtained from solving Hartree-Fock equations
I'm currently working on a quantum chemistry project, I am dealing with a second-quantized electronic Hamiltonian (corresponding to some molecule), written in terms of fermionic creation and ...
- 399
5
votes
1
answer
159
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Calculating first and second derivatives of a molecular Hamiltonian?
I'm interested in computing first and second derivatives of molecular Hamiltonians with respect to nuclear coordinates. I've been using Psi4 and PySCF to perform Hartree-Fock calculations, and I was ...
- 399
9
votes
1
answer
324
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:
...
- 4,091
8
votes
2
answers
268
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 ...
- 4,091
9
votes
2
answers
410
views
What do the indices mean in an FCIDUMP file?
I generated an FCIDUMP file, which is copied below
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- 231
17
votes
1
answer
595
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. “...
- 3,868
18
votes
1
answer
273
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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 ...
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