Ejemplo n.º 1
0
    def send_nwchem_cmd(self, s):
        """Send a command to be parsed as NWChem job input language.

        :param s: command to sent
        :type s : str
        """

        nwchem.input_parse(s)
        self.debug("cmd: [%s]" % s)
def QCISDT_frozen():

# QCISDT(frozen core)/6-31G(d) single point energy

    global Ecc

    say("QCISD(T).")

    nwchem.input_parse("tce ; qcisd(t) ; freeze atomic ; end")

    en = nwchem.task_energy("tce")
    Ecc = en

    return False
def send_nwchem_cmd(s):
    nwchem.input_parse(s)
    debug("cmd: [%s]" % s)