{#
software = "gaussian"
jobtype = "opt"
requires = ["method", "basis_set", "charge", "mult", "nprocs", "mem", "Molecule"]
description = "Geometry optimization and frequency"
#}
{%if solvation-%}
{%set solvent="scrf=(smd, solvent=" ~ solvent ~ ")"-%}
{%else-%}
{%set solvent=""-%}
{%endif-%}
%chk={{ name }}.chk
%nproc={{ nprocs }}
%mem={{ mem }}GB
# {{ method }}/{{ basis_set }} opt freq=noraman {{ solvent }}

job title: {{ name }}

{{ charge }} {{ mult }}
{{ print_coords(molecule=Molecule) }}
