From 58b98314fcc076d611e43f801f2fccff4adfe8eb Mon Sep 17 00:00:00 2001 From: oscarwumit Date: Thu, 28 Mar 2019 15:04:07 -0400 Subject: [PATCH] Set default max stepsize for optimization in Gaussian As suggested by Duminda, setting MaxStep = 5 in Gaussian gives better TS result. The default value in G16 is MaxStep = 30 (less rigorious) --- arc/job/job.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/arc/job/job.py b/arc/job/job.py index 1bb7458f6c..2b46b4ade9 100644 --- a/arc/job/job.py +++ b/arc/job/job.py @@ -420,14 +420,14 @@ def write_input_file(self): if self.job_type in ['conformer', 'opt']: if self.software == 'gaussian': if self.is_ts: - job_type_1 = 'opt=(ts, calcfc, noeigentest)' + job_type_1 = 'opt=(ts, calcfc, noeigentest, maxstep=5)' else: job_type_1 = 'opt=(calcfc, noeigentest)' if self.fine: # 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': @@ -467,14 +467,14 @@ def write_input_file(self): elif self.job_type == 'optfreq': if self.software == 'gaussian': if self.is_ts: - job_type_1 = 'opt=(ts, calcfc, noeigentest)' + job_type_1 = 'opt=(ts, calcfc, noeigentest, maxstep=5)' else: job_type_1 = 'opt=(calcfc, noeigentest)' job_type_2 = 'freq iop(7/33=1)' if self.fine: 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': @@ -520,7 +520,7 @@ def write_input_file(self): if self.fine: 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: if self.level_of_theory in ['rocbs-qb3']: # No analytic 2nd derivatives (FC) for these methods