Test fits with linear- and cyclo- alkanes
PhAlkEthOH dataset doesn’t have hessians, so with just the opt geo targets of linear (1 to 7) and cyclo alkanes (3 to 9), separately and both combined optimized H-C-H angle (parameter a2), and the bonds C-C (parameter b1) and C-H (parameter b83) with 90 deg and 1 Ang. as starting values respectively.
Targets:
Here are the final parameter values:
Parameter | Initial values taken | Linear + cyclo alkanes | Cyclo alkanes only | Linear alkanes only | Std. dev. of the three | 1.3.0 for reference |
b1, length, [#6X4:1]-[#6X4:2] | 1.00 | 1.50 | 1.50 | 1.46 | 0.02 | 1.52 |
b1, k, [#6X4:1]-[#6X4:2] | 500.00 | 488.76 | 487.34 | 488.01 | 0.58 | 517.22 |
b83, length, [#6X4:1]-[#1:2] | 1.00 | 1.09 | 1.09 | 1.09 | 0.00 | 1.09 |
b83, k, [#6X4:1]-[#1:2] | 700.00 | 699.88 | 699.88 | 699.86 | 0.01 | 754.07 |
a2, angle, [#1:1]-[#6X4:2]-[#1:3] | 90.00 | 110.51 | 110.46 | 110.09 | 0.19 | 114.29 |
a2, k, [#1:1]-[#6X4:2]-[#1:3] | 60.00 | 89.77 | 90.36 | 82.16 | 3.74 | 66.55 |
*length in angstroms, angle in degrees, k in kcal/mol/ang^2 or kcal/mol/rad^2
Test fits with sulfonamide
Targets
Torsion drives, opt geo, and vib freq targets that match to a30, a31 from release-1.2.0 targets
With Frostt99 parameters as starting point running the following fits
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)