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Open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected CI methods and multi-reference PT2. https://quantumpackage.github.io/qp2/
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OCaml 4.4%
Python 2.9%
C 1.6%
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Anthony Scemama 016de173e1
Merge pull request #38 from QuantumPackage/master 
Fix travis with opam
2019-04-09 19:14:01 +02:00
bin added qp_set_frozen_large_core 2019-04-09 16:03:54 +02:00
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README.md

Quantum Package 2.0

Quantum package 2.0: an open-source determinant-driven suite of programs
Y. Garniron, K. Gasperich, T. Applencourt, A. Benali, A. Ferté, J. Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P. Barbaresco, N. Renon, G. David, J. P. Malrieu, M. Véril, M. Caffarel, P. F. Loos, E. Giner and A. Scemama
https://arxiv.org/abs/1902.08154

QP

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