New answers tagged coupled-cluster
1
vote
Post-hartree fock calculation with localized Molecular orbitals in PySCF
Working input file and output
Without changing your input lines for the HF calculation and the CCSD calculation without localization of orbitals, the following lines worked for doing CCSD with ...
- 33.6k
3
votes
Post-hartree fock calculation with localized Molecular orbitals in PySCF
CCSD is invariant to a unitary transformation of the orbitals, as a localization is. You should thus get the same result with canonical and localized orbitals. However, since the CCSD amplitudes are ...
- 1,446
Top 50 recent answers are included