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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/
f5ecf72f5c
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * improved qp_e_conv_fci * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Delete mo_energy_expval.irp.broken * bug fixed by peter * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst |
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| README.md | ||
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Quantum Package
A programming environment for wave function methods
Getting started
Build status
- Master:
- Development branch :
- Documentation [