Skip to content

Commit

Permalink
Removed MRCI from inputs.py
Browse files Browse the repository at this point in the history
  • Loading branch information
alongd committed Sep 3, 2024
1 parent 03b75e5 commit 9270216
Showing 1 changed file with 1 addition and 32 deletions.
33 changes: 1 addition & 32 deletions arc/settings/inputs.py
Original file line number Diff line number Diff line change
Expand Up @@ -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}
Expand Down

0 comments on commit 9270216

Please sign in to comment.