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)
