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cc

Add non-canonical MP2

Feb 14, 2020

2ea4652 · Feb 14, 2020

This branch is 1 commit ahead of, 2263 commits behind pyscf/pyscf:master.

Name		Name	Last commit message	Last commit date
parent directory ..
00-simple_ccsd.py		00-simple_ccsd.py	Import all pyscf modules in __all__.py. Implicit import pyscf modules…	Apr 24, 2019
00-simple_ccsd_t.py		00-simple_ccsd_t.py	Import all pyscf modules in __all__.py. Implicit import pyscf modules…	Apr 24, 2019
01-density_matrix.py		01-density_matrix.py	Update CCSD density example	Aug 1, 2018
10-ao_direct_ccsd.py		10-ao_direct_ccsd.py	freeze core orbital in cc test 10-ao_direct_ccsd.py	Apr 12, 2018
11-frozen_core.py		11-frozen_core.py	pyscf 1.2 release	Nov 8, 2016
12-reuse_integrals.py		12-reuse_integrals.py	Update examples	Nov 24, 2019
13-standalone_ccsd_t.py		13-standalone_ccsd_t.py	Add new documents	Nov 15, 2016
14-ccsd_diis.py		14-ccsd_diis.py	Add example of CCSD DIIS	Nov 18, 2016
15-incore_mo_ccsd_t.py		15-incore_mo_ccsd_t.py	manually revert the fake SCF argument changes.	Apr 13, 2018
20-ip_ea_eom_ccsd.py		20-ip_ea_eom_ccsd.py	New examples	Apr 25, 2017
21-dfccsd.py		21-dfccsd.py	Update DFCCSD example	Sep 27, 2018
31-remove_linear_dep.py		31-remove_linear_dep.py	Add documents and examples for CC	Nov 13, 2016
32-restart.py		32-restart.py	Improve ccsd restart	May 16, 2018
40-ccsd_custom_hamiltonian.py		40-ccsd_custom_hamiltonian.py	Update example names	Jul 24, 2018
41-ccsd_custom_hamiltonian_noscf.py		41-ccsd_custom_hamiltonian_noscf.py	Update example names	Jul 24, 2018
42-as_casci_fcisolver.py		42-as_casci_fcisolver.py	Add non-canonical MP2	Feb 14, 2020
43-ccd.py		43-ccd.py	Add example CCD	Jun 20, 2018