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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 <<!

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


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

    molpro -W /tmp/wfu 2017-12-16