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full-configuration-interaction

Here are 3 public repositories matching this topic...

JunkaiWang-TheoPhy / quantum-harness-129-workbench-rust

Exactness at scale in Rust: CC(1)-CC(8), symmetry-compact 451M-determinant FCI, deterministic Davidson, direct libcint, and reproducible HPC evidence.

rust high-performance-computing quantum-chemistry electronic-structure davidson coupled-cluster full-configuration-interaction

Updated Jul 30, 2026
Rust

romz-pl / Knowles-Peter-bibliography

Bibliography of works by computational chemist Professor Peter J. Knowles (Cardiff University), covering quantum chemistry, electron correlation, and Molpro-related publications.

bibliography chemistry density-functional-theory computational-chemistry quantum-chemistry ab-initio electronic-structure perturbation-theory coupled-cluster theoretical-chemistry electron-correlation research-papers molpro photochemistry full-configuration-interaction multiconfigurational-methods density-matrix-functional-theory wavefunction-methods peter-knowles

Updated Oct 20, 2026

nazeeh111 / MoleculeBench

Compare H2 bond curves across quantum-chemistry methods and basis sets, with independent calculation checks.

python numpy computational-chemistry scientific-computing scipy quantum-chemistry hartree-fock electronic-structure pyscf electron-correlation molecular-orbitals full-configuration-interaction

Updated Nov 1, 2026
Python

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