A program to calculate simple HF calculation (STO-3G) with only s orbitals for molecule HeH+

 

 

The README File

File szabo.f contains source for a simple HF calculation (STO-3G) with only s orbitals for molecule HeH+ . The source is listed in the book 'Modern Quantum Chemistry', APPENDIX B: TWO-ELECTRON SELF-CONSISTENT-FIELD PROGRAM OF MODERN QUANTUM CHEMISTRY by Attila Szabo and Neil S. Ostlund. This old-fashioned fortran77 program compiles smoothly with a gfortran compiler, even if some warnings are displayed. For the underlying theory, please read the book... I think that this program could be useful for students and for all the readers that do not want to type in the program (and debug it).

File List for szabo Directory

• szabo.f [18kB] : Program contained in the book 'Modern quantum chemistry'
  

Instructions

1. install gfortran (or another fortran77 compiler)
2. at the commandline write: gfortran szabo.f -o szabo.exe (or if it does not work, try g77 szabo.f -o szabo.exe )
3. launch the szabo.exe
4. if the file output is desired launch the program at the commandline as:
   

    szabo.exe > out.txt
   

5. open out.txt with your preferred text editor
6. scream 'Eureka'

Submitted by Daniele Dondi kalium at inwind.it

 

http://www.ccl.net/cca/software/SOURCES/FORTRAN/szabo/index.html