Sophie

Sophie

distrib > Mandriva > 2010.0 > i586 > media > contrib-release > by-pkgid > 1207d5bcb9d72a9295f82613d8642ea2 > files > 50

gabedit-2.2.5-2mdv2010.0.i586.rpm

/**************************************************************************************************
 * At this directory you have 3 programs : 
 * 1-> molcaslib.c
 * 2-> createMolcasLibFileForGabedit.c 
 * 3-> createMolcasLibFunctionForGabedit.c
 *
 * 1) molcaslib.c is a program for obtain the list of basis available in Molcas software.
 * For this : put molcaslib.c in the server where Molcas is installed.
 * Compile this program : cc -o molcaslib molcaslib.c
 * Type the following order : ./molcaslib and enter for obtain all basis for all atoms
 * Type the following order : ./molcaslib SymbolOfAtom and enter for obtain all basis 'SymbolOfAtom' atom 
 *                            For example type molcaslib H and enter for obtain all basis H atom 
 *
 * 1)
 * createMolcasLibFileForGabedit.c is a program for create molcasbasis file.
 * For this : put createMolcasLibFileForGabedit.c in the server where Molcas is installed.
 * Compile this program : cc -o createMolcasLibFileForGabedit createMolcasLibFileForGabedit.c 
 * Type the following order : ./createMolcasLibFileForGabedit
 * createMolcasLibFileForGabedit.c create molcasbasis file.
 * Put this file (molcasbasis) 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)
 * createMolcasLibFunctionForGabedit.c is a program for create a function of MolcasLib.c file
 * this file is util only for Gabedit developers
***************************************************************************************************/