RagnarB83
commented
11 months ago - OpenMMTheory interface: cleanup regarding PBC and non-PBC, support for implicit solvent in Modeller, modeller logic cleanup
- actregiondefine: psffile option
- DiceTheory: small cleanup, dipole moment
- PySCFTheory: Brueckner CC, CC diis iterations, FNO orbital options, pySCF CC dipole moment, MP2 option, mp2-natorbs bug, T1,D1,D2 indices printed after CC
- CFourTheory: Brueckner
- ORCATheory: improved printing
- MRCC: ASH-frozen core settings enforced
- Singlepoint_theories, Singlepoint_fragments, Singlepoint_reaction outputfiles preserved