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