20.8.1 Print options

ORBPRINT[,nvirt]

requests the occupied and nvirt virtual orbitals in each symmetry to be printed (default nvirt=0). By default, the program does not print the orbitals, unless the ORBPRINT directive or a global GPRINT,ORBITALS (see section 4.12) command is present. Specific orbital sets can be printed using the PRINT option on a NATORB, CANORB, or LOCORB card (see section 16.5.5). To print additional information at the end of the calculation, use

PRINT,key1,key2,$\ldots$;

Printing is switched on for key1, key2,$\ldots$ . To print information in each iteration, use

IPRINT,key1,key2,$\ldots$;

Possible print keys are:

MICRO

print details of ``microiterations'' -- useful for finding out what's going wrong if no convergence

REF

print summary of configuration set (CSFs only)

REF1

print list of configuration set (CSFs only)

COR

print summary of intermediate spaces used in CSF calculation

COR1

print list of intermediate configuration sets (CSFs only)

PSPACE

print list of configurations making up the ``primary'' space

ORBITALS

print orbitals (see also ORBPRINT)

NATORB

print natural orbitals (see also ORBPRINT)

VIRTUALS

print virtual orbitals (see also ORBPRINT)

CIVECTOR

print CI vector (better use CANORB or NATORB)

INTEGRAL

print transformed integrals (for testing only!)

DENSITY

print density matrices

HESSIAN

print hessian

DIAGONAL

print diagonal elements of hessian

GRADIENT

print gradient

LAGRANGI

print Lagrangian

STEP

print update vector

ADDRESS

print addressing information (for testing only!)

DEBUG

print debugging information

CI2

print debugging information in routine ci2 (Warning: may be long!!)

IO

print debugging information in I/O routines