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19.4 Print options

MOLPRO has very many print options as described in detail in the reference manual for the various methods, but in practice only a few of them are needed. In general, there are two kinds of print options: either global ones, specified with the gprint directive, being used by all methods, or local ones, given on print directives, being used only in one job step. The local print commands are part of the input for a specific method and must therefore directly follow the corresponding command. On the other hand, global print options act on all subsequent methods. For example

gprint,orbitals          !global print option: hf and casscf orbitals
                         !are printed
hf
casscf

{hf
print,orbitals}         !local print option, hf orbitals are printed

casscf                   !casscf orbitals are not printed

To avoid confusion and unexpected results, we recommend to use global print options only, except for special debugging purposes. The most important global print options are

gprint,basis             !print basis set information
gprint,orbitals          !print occupied orbitals
gprint,orbitals=2        !print occupied and the two lowest virtual orbitals
                         !in each symmetry
gprint,civector          !print configuration coefficients

Note that by default only CI coefficients larger than 0.05 are printed. See section 19.5 for modifying this threshold.

Several print options can be given on one gprint directive, e.g.,

gprint,basis,orbitals=1,civector



Next: 19.5 Convergence thresholds Up: 19 Advanced features of Previous: 19.3 Variables   Contents   PDF

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molpro@molpro.net 2017-12-13