File: Readme

package info (click to toggle)
gabedit 2.4.2-2
  • links: PTS, VCS
  • area: main
  • in suites: wheezy
  • size: 17,236 kB
  • sloc: ansic: 294,923; cpp: 2,081; sh: 1,111; makefile: 507; csh: 181
file content (28 lines) | stat: -rw-r--r-- 1,644 bytes parent folder | download | duplicates (7)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
/**************************************************************************************************
 * 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
***************************************************************************************************/