manual   quickstart   instguide   update   basis

Next: 6.13 One-electron operators and Up: 6 PROGRAM CONTROL Previous: 6.11 Global Thresholds (GTHRESH)   Contents   Index   PDF


6.12 Global Print Options (GPRINT/NOGPRINT)

Global print options can be set using the GPRINT command outside the individual programs (the first letter G is optional, but should be used to avoid confusion with program specific PRINT cards). The syntax is

GPRINT,key1[=value1],key2[=value2],...
NOGPRINT,key1,key2,...

Normally, value can be omitted, but values $>0$ may be used for debugging purposes, giving more information in some cases. The default is no print for all options, except for DISTANCE, ANGLES (default=0), and VARIABLE. NOGPRINT,key is equivalent to PRINT,key=-1. key can be one of the following:

BASIS
Print basis information
DISTANCE
Print bond distances (default)
ANGLES
Print bond angle information (default). If $>$ 0, dihedral angles are also printed.
ORBITAL
Print orbitals in SCF and MCSCF
ORBEN
Print orbital energies in SCF
CIVECTOR
Print CI vector in MCSCF
PAIRS
Print pair list in CI, CCSD
CS
Print information for singles in CI, CCSD
CP
Print information for pairs in CI, CCSD
REF
Print reference CSFs and their coefficients in CI
PSPACE
Print p-space configurations
MICRO
Print micro-iterations in MCSCF and CI
CPU
Print detailed CPU information
IO
Print detailed I/O information
VARIABLE
Print variables each time they are set or changed (default).



Next: 6.13 One-electron operators and Up: 6 PROGRAM CONTROL Previous: 6.11 Global Thresholds (GTHRESH)   Contents   Index   PDF

manual   quickstart   instguide   update   basis

molpro@molpro.net 2017-12-16