Set default max stepsize for optimization in Gaussian #108
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oscarwumit
changed the title
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Thanks! Then let's also add it to |
As suggested by Duminda, setting MaxStep = 5 in Gaussian gives better TS result. The default value in G16 is MaxStep = 30 (less rigorious)
Codecov Report
@@ Coverage Diff @@
## master #108 +/- ##
=======================================
Coverage 40.55% 40.55%
=======================================
Files 22 22
Lines 5265 5265
Branches 1373 1373
=======================================
Hits 2135 2135
- Misses 2780 2782 +2
+ Partials 350 348 -2
Continue to review full report at Codecov.
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Codecov Report
@@ Coverage Diff @@
## master #108 +/- ##
=======================================
Coverage 40.55% 40.55%
=======================================
Files 22 22
Lines 5265 5265
Branches 1373 1373
=======================================
Hits 2135 2135
Misses 2780 2780
Partials 350 350
Continue to review full report at Codecov.
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I added maxstep=5 to all related gaussian TS job types. @alongd |
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Thanks!! |
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As suggested by Duminda, setting MaxStep = 5 in Gaussian gives better TS
result. The default value in G16 is MaxStep = 30 (less rigorious)