Skip to content

Commit

Permalink
Set default max stepsize for optimization in Gaussian
Browse files Browse the repository at this point in the history
As suggested by Duminda, setting MaxStep = 5 in Gaussian gives better TS
result. The default value in G16 is MaxStep = 30 (less rigorious)
  • Loading branch information
oscarwumit committed Mar 28, 2019
1 parent f96500f commit 3fa2cf2
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion arc/job/job.py
Original file line number Diff line number Diff line change
Expand Up @@ -427,7 +427,7 @@ def write_input_file(self):
# Note that the Acc2E argument is not available in Gaussian03
fine = 'scf=(tight, direct) integral=(grid=ultrafine, Acc2E=12)'
if self.is_ts:
job_type_1 = 'opt=(ts, calcfc, noeigentest, tight)'
job_type_1 = 'opt=(ts, calcfc, noeigentest, tight, maxstep=5)'
else:
job_type_1 = 'opt=(calcfc, noeigentest, tight)'
elif self.software == 'qchem':
Expand Down

0 comments on commit 3fa2cf2

Please sign in to comment.