OptKing

OptKing is used for transition-state search. Geometry optimizer at 767e2c0c13ff2b851ac82101ccd5aab9a558a4f1.

Versions

Registry pins for this code.

Role	Ref	Commit	Source
transition-state search	767e2c0c13ff2b851ac82101ccd5aab9a558a4f1	767e2c0c13ff	https://github.com/psi-rking/optking

Best cost

A shorter bar is a lower cost on a log scale shared by the codes of this problem.

A shorter bar is a lower cost on a log scale shared by the codes of this problem.

Results

Ranked rows for this code, one version and one method on each row. PAR-2 counts a finished run as the calls it used and a failed run as twice the cap. An archived row shows the average it published, and its PAR-2 applies that rule to the failures the entry records. Scoring rules.

Every ranked row for this code. Select a column heading to sort.

Suite	Problem	Row	Family	Family rank	Unit	PAR-2	Published	Median calls	Mean calls	Hessians	FD calls	Failures	Runs
Transition state optimization	Lennard-Jones 38	OptKing (0.5.1.dev2+g767e2c0c1) · P_RFO	Single-ended saddle	4	force calls	7030.36		555	1494.34	1	114	crash 0, divergence 0, cap 3, wrong_stationary 64	200
Transition state optimization	Lennard-Jones 38	OptKing (0.5.1.dev2+g767e2c0c1) · RS_I_RFO	Single-ended saddle	5	force calls	7697.42		332.5	353.535	1	114	crash 0, divergence 0, cap 0, wrong_stationary 75	200
Transition state optimization	Pt heptamer island	OptKing (0.5.1.dev2+g767e2c0c1) · RS_I_RFO	Single-ended saddle	4	force calls	1059.98		1060	1059.98	1	1029	crash 0, divergence 0, cap 0, wrong_stationary 0	49
Transition state optimization	Pt heptamer island	OptKing (0.5.1.dev2+g767e2c0c1) · P_RFO	Single-ended saddle	5	force calls	1060.63		1059	1060.63	1	1029	crash 0, divergence 0, cap 0, wrong_stationary 0	49