Questions tagged [pyscf]

For questions about or related to the PySCF electronic structure package for Python

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Coupled cluster and periodic systems

I recently found that PySCF supports coupled cluster calculations for periodic systems (link to the documentation: https://pyscf.org/user/pbc/mix_mol.html). That seems pretty unique: of course DFT in ...
Alex I's user avatar
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6 votes
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What are the parameters in PySCF's Selected Configuration Interaction code

Dear StackExchange Members, I'm using the native PySCF implementation of selected configuration interaction (SCI). However, I can't seem to find any documentation detailing the algorithm or various ...
AWPrentice's user avatar
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Can PySCF generate FCIDUMPs in native MOLPRO format?

I am working on a C++ project that entails reading FCIDUMP files and feeding it into some post-HF calculation. For practical reasons, it is more preferable to stick with the native FCIDUMP format of ...
Izzy Vang's user avatar
4 votes
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CCSD calculation between two orbitals

I am trying to calculate the CCSD energies between two orbitals. Suppose I have a system, ...
Pro's user avatar
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4 votes
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Carbon Capture Research - Force Constants & Basis Sets

Greetings Matter Modeling, I'm researching carbon capture dynamics in the context of sorbent regeneration. The UN IPCC Net-Zero goal requires 75 Mt-CO₂/year captured by 2030. According to the IEA, we ...
Phill McGee's user avatar
3 votes
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Reproduce Dissociation Energy of BH molecule with PySCF

I want to reproduce the bond dissociation energy of the BH molecule as stated in the book 'Molecular Electronic Structure Theory' by Helgaker et al, (chapter 8.3.1), using FCI with 1 frozen core ...
jakg's user avatar
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2 votes
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PySCF two-electron integrals between two fragments

I am trying to compute integrals of the form $(pq|rs)$ where the orbitals $p$ and $q$ are orthogonalized atomic orbitals for a fragment $A$ and $r,s$ are orthogonalized on fragment $B$. I was thinking ...
Szgoger's user avatar
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