GOSCIP – COSCI module¶

General Open Shell CI Program written by Olivier Visser, Ref. [Visser1992].

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

The input is given in namelist form.

Historical note: This program was originally written for the [MOLFDIR] suite 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