SCF

Output during the SCF procedure.

SCF list

list

is a list of items, separated by blanks or commas. The following items are recognized: Eigval, Eigvec, Err, Fmat, Keeporb, MOPop, Occ, Pmat, Pop, Start.

Eigval

Eigenvalues of the one-electron orbitals at the last SCF cycle. In a run with multiple SCF runs (Geometry Optimization,..) this printing occurs only for the last SCF procedure. See also the eigval subkey of EPRINT. (Use debug or the repeat subkey of EPRINT to get output on all cycles).

Eigvec

MO eigenvector coefficients in the BAS representation. Only printed on the last SCF cycle.

Err

SCF error data which are checked for convergence. By default this takes effect after cycle 25 of the SCF. If the key is set it takes effect at the first cycle. Optionally one may type ErrN,where n is an integer (written directly after Err without a blank in between), in which case the key takes effect at cycle n.

Fmat

Fock matrix in the low representation.

Keeporb

If the KeepOrbitals option is activated (see the key SCF), output is generated whenever this option actually results in a change of occupation numbers as regards the energy ordering.

Occ

concise output of SCF occupation numbers on last SCF cycle if no eigenvalues are printed (see: Eigval).

moPop

Mulliken populations in terms of the elementary basis functions (bas), per MO, for input-specified MOs (see the eprint subkey orbpop)

Pmat

Density matrix

Pop

General control of bas Mulliken populations. This supervises all printing (whether populations are printed or not) according to the eprint subkeys atompop, fragpop, orbpop (the latter only as regards the bas population analysis at the end of the SCF procedure).

Start

Data pertaining to the first SCF cycle (of the first SCF procedure, in case of an optimization; use repeat to get this for all SCFs).

By default Eigval, Keeporb, Occ, and Pop are on, the others off.