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19.8.1 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 6.12) command is present. Specific orbital sets can be printed using the PRINT option on a NATORB, CANORB, or LOCORB card (see section 19.5.6).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


Next: 19.8.2 Convergence thresholds Up: 19.8 Miscellaneous options Previous: 19.8 Miscellaneous options   Contents   Index   PDF

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molpro@molpro.net 2017-12-10