/**************************************************************************************************************************** * At this directory you have 2 programs : * 1-> createMolproLibFileForGabedit.c * 2-> createMolproLibFunctionForGabedit.c * * 1) * createMolproLibFileForGabedit.c is a program for create molprobasis file. * For this : put createMolproLibFileForGabedit.c in the server where Molpro is installed. * Compile this program : cc -o createMolproLibFileForGabedit createMolproLibFileForGabedit.c * Type the following order : libmol > libmol.bas * Type the following order : ./createMolproLibFileForGabedit * createMolproLibFileForGabedit create molprobasis file. * Put this file (molprobasis) in .gabedit.1.2.x directroy * .gabedit.1.2.x is a directory created by gabedit at your local station at your home directory * x is the number of micro version of gabedit (x=0, 1, 2, 3, 4, 5, 6, 7, 8 or 9) * * * 2) * createMolproLibFileForGabedit.c is a program for create a function of MolproLib.c file * this file is util only for Gabedit developers --------------------------------------------------------------------------------------------------------------------------- * in PBS directory, you have a script (submitMolpro) for submit a Molpro job under PBS batch (single processor) system * in LoadLeveler (IBM) directory, you have a script (submitMolpro) for submit a Molpro job under LoadLeveler batch system ****************************************************************************************************************************/