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Make sure these boxes are checked before submitting your issue - thank you!
- [x] An input file (if applicable) to reproduce the issue:
```
! File created by MacMolPlt 7.7
$CONTRL SCFTYP=RHF …
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I am working on the modification of the Hamiltonian matrix, corresponding to a molecular junction using the sisl tool; with the aim to shift the eigenvalues and re-calculate the transmission spectrum …
SanRG updated
1 month ago
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Hello,
I want to generate a population analysis that tells me how much of each atomic orbital makes up each molecular orbital. So far I have been doing this:
```
orbital_types = [' 1s ', ' 2…
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We can use methods in 'lo' module like Pipek-Mezey method to transfer delocalized molecular orbitals to localized orbitals and it returns a 2D-array with coefficients of orbitals. But how can we calcu…
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Geom looks reasonable, and the calculation performed with the ghost atoms as *real* atoms goes just fine. Just this portion of the counterpoise-corrected intene goes off the rails.
I've tested in b…
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I found that pyscf uses a lot of memory when initializing CCSD, which makes the calculation expensive.
For example, my system is a 7-atom molecule with 269 basis functions and pyscf needs about 128…
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I tried running a CISD/STO-3G job on benzene (structure borrowed from the [psi4 input file samples](https://github.com/psi4/psi4/blob/master/samples/props3/input.dat)) using the following input:
```
…
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Hello everyone,
My problem concerns the use of ao2mo for the 1 and 2-body matrices with the 'spinor' label.
At first I calculate the atomic integrals through the code:
```
atom = '''H 0 0 0; H 0…
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Dear PySCF developers,
I would like to control the Gaussian density fitting (GDF) error in a periodic calculation similar to the molecular case where one can deactive RI-K via “only_dfj=True”. …
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### Details
I've tested HSE SCF in magnetic system, example is Fe-bcc conventional cell:
```
ATOMIC_SPECIES
Fe 55.845 Fe_ONCV_PBE-1.0.upf upf201
NUMERICAL_ORBITAL
Fe_gga_8au_100Ry_4s2p2d1f.o…