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Next: 5.2 Simple SCF calculations Up: 5 INTRODUCTORY EXAMPLES Previous: 5 INTRODUCTORY EXAMPLES   Contents   Index   PDF

5.1 Using the molpro command

  1. Perform a simple SCF calculation for molecular hydrogen. The input is typed in directly and the output is sent to the terminal:

            molpro <<!
            basis=vdz;
            geometry={angstrom;h1;h2,h1,.74}
            hf
            !
    

  2. The same calculation, with the data taken from the file h2.com. The output is sent to h2.out. On completion, the file h2.pun is returned to the current directory and the file h2.wf to the directory $HOME/wfu (this is the default):

            molpro h2.com
    

    h2.com contains:

    h2.com

  3. As before, but the file h2.wf is sent to the directory /tmp/wfu:

    molpro -W /tmp/wfu h2.com
    



molpro@molpro.net 2017-12-16