stefabat / MolecularIntegralsLinks
A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals
☆10Updated 4 years ago
Alternatives and similar repositories for MolecularIntegrals
Users that are interested in MolecularIntegrals are comparing it to the libraries listed below
Sorting:
- davidson iterative diagonalizer☆12Updated 4 years ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆23Updated this week
- optking: A molecular geometry optimization program☆23Updated last month
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆21Updated last year
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 3 years ago
- Modular computation tool chain library☆19Updated last month
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 7 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆21Updated last week
- MOHA: MOlecular HAmiltonian☆15Updated 2 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆55Updated this week
- adcc: Seamlessly connect your program to ADC☆37Updated last week
- Repository for all summer program related programs☆47Updated last month
- ☆30Updated 5 years ago
- Mathematica modules for electronic structure calculations☆36Updated 2 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 months ago
- Resources for teaching quantum chemistry courses in Bonn☆41Updated 2 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- Fast, hackable molecular integrals☆12Updated 2 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated this week
- Geometrical Counter-Poise Correction☆12Updated 10 months ago
- Donostia Natural Orbital Functional Software☆20Updated last month
- interacting Dynamic Electrons Approach☆27Updated 3 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- Open Orbital Optimizer☆28Updated last month
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- Coupled-cluster package written in Python.☆46Updated 2 months ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆18Updated 4 years ago