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Sophie

distrib > Mandriva > 2010.0 > i586 > media > contrib-release > by-pkgid > 1207d5bcb9d72a9295f82613d8642ea2 > files > 43

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

/**************************************************************************************************
 * At this directory you have 2 programs : 
 * 1-> createMPQCLibFileForGabedit.c 
 * 2-> createMPQCLibFunctionForGabedit.c
 *
 * 1) createMPQCLibFileForGabedit.c is a program for create mpqcBasis file.
 * For this : put createMPQCLibFileForGabedit.c in the server where MPQC is installed.
 * Compile this program : cc -o createMPQCLibFileForGabedit createMPQCLibFileForGabedit.c 
 *
 * from MPQCDirectory/src/lib/chemistry/qc/basis/gaussbas.h get
 * the table of basis, delete <table> keyword, </table> keyword and
 * the first line of table (title : Element ...)
 * save this file in mpqc.bas
 *
 * Type the following order : ./createMPQCLibFileForGabedit
 * createMPQCLibFileForGabedit.c create mpqcBasis file.
 * Put this file (mpqcBasis) 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) createMPQCLibFunctionForGabedit.c is a program for create a function of MPQCLib.c file
 * this file is util only for Gabedit developers
***************************************************************************************************/