Questions tagged [pyscf]

For questions about the PySCF electronic structure module for Python

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10
votes
3answers
295 views

Codes for post-processing Gaussian cube files?

I have generated MOs of a molecular system and I need to recreate its electronic density via $\rho(r)=\sum_{A_i}|\psi_i(\mathbf{r})|^2$ where $A$ is a set of occupied MOs. I am trying to do this via ...
6
votes
1answer
163 views

What unit of energy does PySCF use?

The documentation for PySCF can be found here: https://sunqm.github.io/pyscf/ However, it does not explicitly state in the documentation what unit of energy is used. Is there a way to find this out?
11
votes
1answer
56 views

How to calculate the Fock matrix in the molecular orbital basis PySCF?

I am interested in calculating the Fock matrix in the molecular orbital basis with PySCF, though I am not clear on the methodology behind this task. In my attempt, I use the following script (for the ...
12
votes
2answers
464 views

What do the rows and columns of a Fock matrix represent?

I am using the pyscf code, where the Fock matrix can be obtained by: ...