miércoles, 2 de junio de 2010

MOLCAS command line " molcas help"

Useful Commands
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$> molcas help
Welcome to molcas help!

type  molcas help module  to get the list of keywords
type  molcas help module keyword  to get the description of keyword
type  molcas help -t text  to locate text
type  molcas help ENVIRONMENT  to list ENV variables
type  molcas help EMIL  to list EMIL commands
type  molcas help basis A  to list basis set for the element A

Installed modules:
ALASKA CASPT2 CASVB CCSDT CHCC CHECK CHT3 CIISCMNG CPF EMIL ESPF ESPF
EXPBAS FFPT GATEWAY GENANO GRID_IT GUESSORB GUGA LOCALISATION LOPROP M2SO
MBPT2 MCKINLEY MCLR MOTRA MRCI MULA NUMERICAL_GRADIENT PARALLELTEST RASSCF
RASSI SCF SEWARD SLAPAF VIBROT

Utilities:
edit verify installpkg help find copy install timing defdoc snooper revert
getpatch uninstallpkg checksum uninstall gv
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