Questions tagged [pyscf]

For questions about the PySCF electronic structure module for Python

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4
votes
1answer
34 views

PySCF: 2-index and 3-index matrix

The 4-index 2-electron integral can be obtained for the He atom with the following code: ...
7
votes
1answer
154 views

PySCF: Implementing SHCI frozen argument

I am trying to run a SHCI calculation in PYSCF with DICE; however, I want to freeze the first two core orbitals and the highest 3 virtual orbitals in a calculation. In other parts of PySCF this can ...
6
votes
1answer
113 views

PySCF: atomic basis Fock matrix changes after mo_coeff update

I've noted a curious thing with PySCF when updating the molecular orbital coefficients of the mean-field object. If one prints out the Fock matrix in the atomic basis (...
6
votes
1answer
100 views

Calculating 2e-integrals with PySCF

Question In Hartree-Fock theory, the two-electron integral is given by: $[ij|kl]$ = $\int dx_{1}dx_{2}(\chi_{i}(x_{1})\chi_{j}(x_{1})\frac{1}{r_{12}}\chi_{k}^{*}(x_2)\chi_{l}(x_{2})$ I am interested ...
9
votes
1answer
91 views

PySCF: eigenvalues, non-integer occupation, CISD calculations, and frozen lists

I have been performing CISD calculations with PySCF and I have a query surrounding the occupation of the orbitals. Here, the occupancies are calculated from the eigenvalues of the 1-electron ...
10
votes
3answers
407 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
209 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?
12
votes
1answer
125 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
535 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: ...