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For the following test system, horton integrals differ from PySCF:
```
from horton import *
import numpy as np
from horton.pyscf_wrapper import gobasis
# Hartree-Fock calculation
# ---------------…
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Although JACC.BLAS works well when using a Julia terminal, but it fails when running the AMDGPU JACC.BLAS test (see output below).
More work is needed. The JACC.BLAS module is now part of JACC, but t…
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Transferred from [forums](http://forum.psicode.org/t/fatal-error-a-matrix-is-not-spd/1471). Awaiting a more complete report from user, but we can say some things already.
A user is told that one of…
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Here's another example of a hard geometry optimization problem.
Psi4 1.3.2 crashes/segfaults; @psi-rking's pyoptking also gives up.
```
import optking
memory 8 gb
molecule {
Mn -1.1985…
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This part of the code:
```
for term, coef in h_int:
bl1, u1 = term[0][1]
bl2, u2 = term[3][1]
bl3, u3 = term[1][1]
bl4, u4 = term…
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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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Hi everyone,
I'm currently attempting to perform Kramers Restricted Dirac-Hartree-Fock (RDHF) calculations using PySCF, which relies on the 'zquatev' library. I've successfully installed the 'zquat…
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Add examples (probably some optimized functions plus visualizations in IPython notebooks) of physics useful for understanding atomic/spectroscopic effects.
Solutions for different modes of spherica…
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Spectrum energies do not perfectly match with valence energies when using Feynman Sigma.
When using Goldstone sigma, however, they do.
This implies it's probably a numerical error stemming from Feyn…
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Hello,
Is there any reason why I should expect a sign discrepancy between values in PySCF (2.6.2) and ORCA (6.0.0) of overlap integral of f+3 and f-3 functions (in def2-tzvp and/or def2-tzvpp basis…