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I use psi4 v1.7 to perform gradient calculations under the WB97M-D3BJ/DEF2-TZVPPD level. Most structures work fine, but I get the following error in some structures without a clear error message.
`…
njzjz updated
9 months ago
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So we have these tremendously powerful cannons, a laser cooling booster, individual shields, a shield booster, fuel scoop with obviously a compressor, life support systems, hydraulic system or maybe e…
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This is a follow-up to #14, but more speculatory.
At the moment, I'm working with atoms with spherical symmetry, which allows me to reduce my differential equations to one-dimensional radial proble…
jagot updated
4 years ago
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I am running some psi4 jobs which involve modifying the parameters DFT_VV10_B and DFT_VV10_C for various benzene dimer configurations. For several dimer configurations and several values of (b,c), I g…
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I find that the Hamiltonians obtained from pyscf and psi4 are different. For example, there will be differences at $l>=1$ for water under `def2-svp` basis. I guess the difference comes from the AOs ar…
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**Describe the bug**
The system I am trying to simulate is quite large with 516 atoms total of furfural, furfural derivatives, surface adsorbed hydrogen, and molecular hydrogen over a molybdenum carb…
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I am trying to calculate polarizabilities of a few atoms and molecules using an energy derivative with respect to an external electric field.
Based on [the examples](https://github.com/pyscf/pyscf.…
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EFO [Release v3.25.0](https://github.com/EBISPOT/efo/releases/tag/v3.25.0) contains the following OWL files:
- `efo-base.owl` 60.8 MB
- `efo.owl` 175 MB
- `efo_otar_profile.owl` 147 MB
- `efo_ot…
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When calculating MO coefficients, PySCF can produce random results, which are not influenced by random number seeds. Although random MO coefficients do not affect the final SCF energy, they can have a…
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We need to be able to
- [x] parse atom types
- [x] assign appropriate α and β values based on Rauk's atom types (attached, page 94).
- [x] compute appropriate α and β value…