GOSCIP – COSCI module

General Open Shell CI Program written by Olivier Visser

This module allows for small full configuration interaction calculations. It is invoked from within DIRRCI if the namelist GOSCIP is present in the input, or if .RESOLVE is specified when doing open shell HF calculations.

The input should be given in namelist form.

Historical note: This program was originally written for [MOLFDIR] and was later also included in DIRAC.

&GOSCIP

Specify the CI space.

NELEC

Number of electrons (excluding frozen core electrons).

Default:

NELEC=0

NOTE: in the developer’s version this line reads as

NELACT

Number of electrons (excluding frozen core electrons).

Default:

NELACT=0

Programmers options

IPRNT

Print level.

Default:

IPRNT=0

&POPANA

Analyze the CI wave function.

Advanced options

THRESH

Print only determinants with coefficients higher than THRESH.

Default:

THRESH=1.0D-3

DEGEN

Threshold for when several states are considered to be degenerate.

Default:

DEGEN=1.0D-10

SELPOP

Select only states with relative energies lower than SELPOP.

Default:

SELPOP=1.0D2