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.

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