Psi3

• ccenergy(1) Coupled cluster singles and doubles energy program
• cceom(1) equation of motion coupled cluster energy program DESCRIPTION The program calculates EOM-CCSD energies using a Davidson
• cints(1) One- and Two-Electron (Derivative) Integrals Program
• clag(1) Lagrangian Program written in C.
• cscf(1) solves the Hartree-Fock equations
• dboc(1) Diagonal Born-Oppenheimer Correction using HF and CI wave functions.
• detcas(1) Determinant Configuration Interaction / Complete Active
• detcasman(1) Determinant Configuration Interaction /
• detci(1) Determinant Configuration Interaction Program
• geom(1) analyzes a molecular geometry input in Cartesian coordinates.
• input(1) initializes files prior to a run of Psi
• mocube(1) produces a
• mp2(1) Moller-Plesset Perburbation Theory
• mp2r12(1) calculates the MP2-R12 energy in standard approximation A
• oeprop(1) One-Electron Property Program
• optking(1) geometry optimization and force constant evaluation DESCRIPTION The program may be used to optimize geometries in intern
• psi3(1) master execution driver for the PSI programs
• psiclean(1) delete files in the PSI temporary directories
• stable(1) MO Hessian stability analysis program
• tocprint(1) prints the table of contents for a PSI striped direct-access
• transqt(1) transforms one and two electron integrals over symmetry