diff --git a/arc/settings/inputs.py b/arc/settings/inputs.py index b043582cfb..cabf236db9 100644 --- a/arc/settings/inputs.py +++ b/arc/settings/inputs.py @@ -2,38 +2,7 @@ Input files """ -input_files = { - 'mrci': """***,name -memory,{memory},m; -geometry={{angstrom; -{xyz}}} - -gprint,orbitals; - -basis={basis} - -{{hf;shift,-1.0,-0.5; -maxit,1000; -wf,spin={spin},charge={charge};}} - -{{multi; -{occ}noextra,failsafe,config,csf; -wf,spin={spin},charge={charge}; -natorb,print,ci;}} - -{{mrci; -{occ}wf,spin={spin},charge={charge};}} - -E_mrci=energy; -E_mrci_Davidson=energd; - -table,E_mrci,E_mrci_Davidson; - ----; - -""", - - 'arkane_input_species': """#!/usr/bin/env python3 +input_files = {'arkane_input_species': """#!/usr/bin/env python3 # encoding: utf-8 {bonds}externalSymmetry = {symmetry}