📦 psi3

C

• ccenergy(1)Coupled cluster singles and doubles energy program✨
• cceom(1)✨
• cints(1)✨
• clag(1)✨
• cscf(1)solves the Hartree-Fock equations✨

D

• dboc(1)Diagonal Born-Oppenheimer Correction using HF and CI wave functions.✨
• detcas(1)Determinant Configuration Interaction / Complete Active Space Self-Consistent-Field Program✨
• detcasman(1)Determinant Configuration Interaction / Complete Active Space Self-Consistent-Field Program Manager✨
• detci(1)Determinant Configuration Interaction Program✨

G

• geom(1)analyzes a molecular geometry input in Cartesian coordinates.✨

I

• input(1)initializes files prior to a run of Psi✨

M

• mocube(1)✨
• mp2(1)Moller-Plesset Perburbation Theory✨
• mp2r12(1)✨

O

• oeprop(1)One-Electron Property Program✨
• optking(1)✨

P

• psi3(1)master execution driver for the PSI programs✨
• psiclean(1)delete files in the PSI temporary directories✨

S

• stable(1)MO Hessian stability analysis program✨

T

• tocprint(1)✨
• transqt(1)✨