MOLPRO

19 THE MCSCF PROGRAM MULTI 142
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 19.5.5).
To print additional information at the end of the calculation, use
PRINT,key1,key2,...;
Printing is switched on for key1, key2,... . To print information in each iteration, use
IPRINT,key1,key2,...;
Possible print keys are:
MICRO
REF
REF1
COR
COR1
PSPACE
ORBITALS
NATORB
VIRTUALS
CIVECTOR
INTEGRAL
DENSITY
HESSIAN
DIAGONAL
GRADIENT
LAGRANGI
STEP
ADDRESS
DEBUG
CI2
IO
print details of “microiterations” — useful for finding out what’s
going wrong if no convergence
print summary of configuration set (CSFs only)
print list of configuration set (CSFs only)
print summary of intermediate spaces used in CSF calculation
print list of intermediate configuration sets (CSFs only)
print list of configurations making up the “primary” space
print orbitals (see also ORBPRINT)
print natural orbitals (see also ORBPRINT)
print virtual orbitals (see also ORBPRINT)
print CI vector (better use CANORB or NATORB)
print transformed integrals (for testing only!)
print density matrices
print hessian
print diagonal elements of hessian
print gradient
print Lagrangian
print update vector
print addressing information (for testing only!)
print debugging information
print debugging information in routine ci2 (Warning: may be
long!!)
print debugging information in I/O routines
19.8.2 Convergence thresholds
Convergence thresholds can be modified using
ACCURACY,[GRADIENT=conv] [,STEP=sconv] [,ENERGY=econv]
where