Operator Matrix Output:
Basis AO, (P)NAO, (P)NBO, (P)NLMO, MO

Keyword Parms? Keyword Description Page
DI Opt. Output dipole moment matrix (DIAO, DINAO, etc.) B-6
DM Opt. Output density matrix (DMAO, DMNAO, etc.) B-6
F Opt. Output Fock matrix (FAO, FNAO, etc.) B-6
K Opt. Output kinetic energy matrix B-6
S Opt. Output overlap matrix (SAO, SPNAO, SPNBO, SPNLMO) B-6
V Opt. Output 1-e (nuclear-electron attraction) potential matrix (VAO, VNAO, etc.) B-6
Each operator matrix keyword is formed by combining the desired operator abbreviation (OP) with the desired basis abbreviation (BAS) in a single keyword (OPBAS). Many options are available for writing selected elements or blocks of the matrix (e.g., for valence-space orbitals only) to the standard output file or an external disk file.
Keyword Home
NBO Home