https://github.com/berquist/mcscf_canonical_examples
https://github.com/berquist/mcscf_canonical_examples
Last synced: 5 months ago
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- Host: GitHub
- URL: https://github.com/berquist/mcscf_canonical_examples
- Owner: berquist
- Created: 2017-07-03T14:12:37.000Z (almost 9 years ago)
- Default Branch: master
- Last Pushed: 2017-07-05T03:23:09.000Z (almost 9 years ago)
- Last Synced: 2025-10-27T19:41:03.142Z (8 months ago)
- Language: Python
- Size: 46.9 KB
- Stars: 3
- Watchers: 1
- Forks: 1
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
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README
# Canonical examples of MCSCF-based calculations
Every time I need an example of an input for a multiconfigurational or multireference calculation, or want to look up something for Chemistry Stack Exchange, I wish I had a set of good, worked examples.
If you'd like to contribute, feel free to submit a pull request. Please, no Gaussian inputs or outputs. Any other package is fine.
## Folder structure
This is subject to change if a better solution presents itself.
`molecule w/ charge -> active space / multiplicity / state-specific or state-averaged -> [programs]`
Examples:
```
benzene/
...
water/
README.md
casscf_4_4_singlet_ss_0/
dalton.dal
gamess.inp
molcas.in
molpro.in
orca.in
psi4.in
water.xyz
water_cation/
casscf_3_4_doublet_sa_0_1_2/
...
```
## Examples
- Benzene (D_{6h} -> D_{2h})
- Beryllium atom (K_{h} -> D_{2h})
- Nitrogen dimer (D_{\infty h} -> D_{2h})
- Water (C_{2v})
- Water cation (C_{2v})
## Program notes
- When freezing orbitals in DALTON using `*CONFIGURATION INPUT/.INACTIVE`, the number specified for each irrep is the _doubly occupied orbitals_, not the electrons. This is similarly true for Psi4 `*_docc` and `active`.
- For Psi4, you might think you want `frozen_docc`, but you actually want `restricted_docc`, otherwise the internal orbitals will never have their MO coefficients updated.
## Useful resources
- [D2h Character table](http://www.webqc.org/symmetrypointgroup-d2h.html)