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PSI4

 1. General information

 2. How to Use

 3. More information

1. General information

PSI4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. It is very easy to use and has an optional Python interface.

2. How to Use

send_psi4

  • To send PSI4 to the queue system use the send_psi4 utility. When executed,
    shows the command syntax, which is summarized below:
  • send_psi4 JOBNAME NODES PROCS_PER_NODE TIME [ MEM ] [``Other queue options'' ]
    JOBNAME: Is the name of the input with extension.
    NODES: Number of nodes.
    PROCS: Number of processors.
    TIME: Time requested to the queue system, format hh:mm:ss.
    MEM: Optional. Memory in Gb ( It will used 1GB/core if not set).
    [``Other Torque Options'' ] Optional. There is the possibility to pass more variables to the queuing system.
    See examples below. More information about this options

3. More information

PSI4 web page.

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