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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

Assigned parameters for each, picked only a2, b1, b83 for fits:

CH4 ['a2', 'b83', 'n16', 'n2']
C2H6 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't3']
C3H8 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't3', 't4']
C4H10 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't2', 't3', 't4']
C5H12 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't2', 't3', 't4']
C6H14 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't2', 't3', 't4']
C7H16 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't2', 't3', 't4']

C3H6 ['a3', 'a4', 'a6', 'b1', 'b83', 'n16', 'n2', 't15', 't16']
C4H8 ['a2', 'a7', 'a9', 'b1', 'b83', 'n16', 'n2', 't2', 't3', 't4']
C5H10 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't2', 't3', 't4']
C6H12 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't2', 't3', 't4']
C7H14 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't2', 't3', 't4']
C8H16 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't2', 't3', 't4']
C9H18 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't2', 't3', 't4']

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

  1. refit using all the targets (td + opt + vib freq)

  2. refit with only opt_geo targets

  3. refit with only vib_freq targets

  4. refit with only td targets

  5. refit with td+opt_geo targets

  6. test fit with a child parameter for a30

    1. a30b *=[#16X4]=* initial value for angle parameter as 125 degrees, and k same as a30 (140)

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