def prepare(self):
# read template & create input gaussian file
gau = gau_create(self.config)
gau.modify(jobtype="dimer")
gau.wrt_gau_input()
return
def prepare(self):
# read template & create input gaussian file
gau = gau_create(self.config)
gau.modify(jobtype = "dimer")
gau.wrt_gau_input()
return
def prepare(self):
# read template & create input gaussian file
gau = gau_create(self.config)
gau.create_ao()
self.files['joblist'] = gau.joblist
return
def prepare(self):
"""
prepare gaussian input data
based on template (user) or parameter (auto)
"""
# read template & create input gaussian file
gau = gau_create(self.config)
gau.create_model()
self.files['joblist'] = gau.joblist
return
def prepare(self):
"""
prepare gaussian input data
based on template (user) or parameter (auto)
"""
# read template & create input gaussian file
gau = gau_create(self.config)
gau.modify(jobtype="td")
gau.wrt_gau_input()
return
def prepare(self):
"""
generate gaussian input file
based on template (user) or parameter (auto)
"""
# read template & create input gaussian file
gau = gau_create(self.config)
gau.modify(jobtype = "td")
gau.wrt_gau_input()
return
