...
refit using all the targets (td + opt + vib freq)
refit with only opt_geo targets
refit with only vib_freq targets
refit with only td targets
refit with td+opt_geo targets
test fit with a child parameter for a30
a30b *=[#16X4]=*initial value for angle parameter as 125 degrees, and k same as a30 (140)
Fits in progress, most of them crossed five iterations and obj. function values are converging, parameter values at the last iteration as of now (will update after the runs complete)
completed
Initial values | td+opt+vib | opt | vib freq | td | td+opt | td+opt+vib + child | |
Frostt99 | 1 | 2 | 3 | 4 | 5 | 6 | |
a30, angle | 109.5 | 113.0 | 108.9 | 115.9 | 109.9 | 113.1 | 113.0 |
a30, k | 140.0 | 150.0 | 171.1 | 166.9 | 95.4 | 139.7 | 172.2 |
a31, angle | 109.5 | 107.5 | 101.1 | 114.0 | 111.4 | 107.5 | 110.4 |
a31, k | 120.0 | 122.1 | 153.5 | 204.2 | 37.0 | 117.7 | 115.9 |
a30b, angle | 125.0 | 123.5 | |||||
a30b, k | 140.0 | 189.7 | |||||
run status | runningcomplete | complete | complete | complete | complete | runningcomplete |
*angle in degrees, k in kcal/mol/rad^2