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Hi all,
I've been running x2c calculations and when I checked for a simple Fe atom I encountered a bug I guess, as the energy is plain wrong with x2c in the cc-pVDZ basis when ```puream = false```
…
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Hi,
**Goal**
My goal is to run thermodynamic analysis on big molecules using the psi4 module however on bigger molecules the frequency calculations becoming exceedingly slow and I wonder what is…
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For solids, it appears as though the default basis set type in pyscf is standard spherical harmonics for the angular piece of the LCAO basis. Currently, the pyscf->QMCPACK converter can handle this, …
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Hi @gustavojra,
I'm finding the RHF on H2 fails:
```julia
using Fermi
@molecule {
H 0.0 0.0 0.0
H 0.76 0.0 0.0
}
@set basis sto-3g
wfn = @energy rhf
```
with the output:
```julia…
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I need to calculate the electron density on grid points after solving the FCI for a simple H2 system. Based on the issue #1334, I have tried to make the density matrix on AO basis although I face with…
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Gert Brodin, Jens Zamanian
> As is well-known, for plasmas of high density and modest temperature, the classical kinetic theory needs to be extended. Such extensions can be based on the Schrödinger…
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Hello,
I am a bit of a QM newbie I was wondering if it was possible to get calculate automatic charges using fermi ?The application was specifically to calculate pKa of some acids e.g. "Using Atomic…
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A Bogoliubov transformation with parameterized angles. VariationalStudy should also be modified to account for parameters in the state preparation part of the circuit.
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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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Hello,
`rdDetermineBonds.DetermineBonds(mol, charge)` raises a `ValueError` for some XYZ blocks:
```console
Final molecular charge does not match input; could not find valid bond ordering
```
…