https://github.com/ajay-mk/qc-p2
Quantum Chemistry codes using C++
https://github.com/ajay-mk/qc-p2
cplusplus cpp quantum-chemistry
Last synced: over 1 year ago
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Quantum Chemistry codes using C++
- Host: GitHub
- URL: https://github.com/ajay-mk/qc-p2
- Owner: ajay-mk
- Created: 2022-10-27T02:52:23.000Z (over 3 years ago)
- Default Branch: master
- Last Pushed: 2023-09-30T02:24:12.000Z (almost 3 years ago)
- Last Synced: 2023-10-01T03:03:26.438Z (almost 3 years ago)
- Topics: cplusplus, cpp, quantum-chemistry
- Language: C++
- Homepage:
- Size: 482 KB
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
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README
### Quantum Chemistry Codes using C++
#### Prerequisites
- [Libint](https://github.com/evaleev/libint)
- [BTAS](https://github.com/ValeevGroup/BTAS)
- [nlohmann/json](https://github.com/nlohmann/json)
All dependencies except Libint will be fetched and compiled by CMake.
Install Libint and add to `-DCMAKE_PREFIX_PATH` while building.
#### Features
- Restricted Hartree-Fock
- Unrestricted Hartree-Fock
- Second Order Møller–Plesset Perturbation Theory (MP2)
- Coupled Cluster Singles and Doubles, Perturbative Triples (CCSD & CCSD(T))