CamCASP/PFIT
Revision as of 19:48, 22 September 2010 by import>Am592 (→Local Models)
CamCASP => PFIT
PFIT : Purpose
- Refining local polarizability models against point-to-point polarizabilities calculated with the FDDS (using CamCASP).
- Local polarizabilty models only.
- Assessing polarizability models against the point-to-point polarizabilities.
- Local and non-local models.
- Calculate molecular and distributed <math>C_6</math> coefficients.
- Local and non-local models.
- Now not so relevant (though may still be useful) as the CASIMIR program does this and more.
Assessing Models
Local Models
Allocate
points 2000
batches 1
rank 1
sites 4
parameters 32
End
Data H2_daTZ_000.p2p ! Point-to-point pols for this frequency only
#include H2_daTZ.sites ! Sites of this molecule
#include H2_daTZ.axes ! Axis file
Polarizabilities
H1 H1 00 00 = H1_H1_00_00_A
H1 H1 00 10 = H1_H1_00_10_A
H1 H1 10 10 = H1_H1_10_10_A
H1 H1 11c 11c = H1_H1_11c_11c_A
H1 H1 11s 11s = H1_H1_11s_11s_A
H1 H2 00 00 = H1_H2_00_00_A
H1 H2 00 10 = H1_H2_00_10_A
H1 H2 10 00 = H1_H2_10_00_A
H1 H2 10 10 = H1_H2_10_10_A
H1 H2 11c 11c = H1_H2_11c_11c_A
H1 H2 11s 11s = H1_H2_11s_11s_A
H2 H2 00 00 = H2_H2_00_00_A
H2 H2 00 10 = H2_H2_00_10_A
H2 H2 10 10 = H2_H2_10_10_A
H2 H2 11c 11c = H2_H2_11c_11c_A
H2 H2 11s 11s = H2_H2_11s_11s_A
End
Frequencies 0 omega0 0.5
Fix
H1_H1_00_00_A +++
0.00045175
H1_H1_00_10_A +++
0.00049875
H1_H1_10_10_A +++
2.02890222
H1_H1_11c_11c_A +++
1.55715064
H1_H1_11s_11s_A +++
1.55715064
H1_H2_00_00_A +++
-0.00045175
H1_H2_00_10_A +++
0.00050214
H1_H2_10_00_A +++
-0.00049877
H1_H2_10_10_A +++
1.42282188
H1_H2_11c_11c_A +++
0.95223742
H1_H2_11s_11s_A +++
0.95223742
H2_H2_00_00_A +++
0.00045175
H2_H2_00_10_A +++
-0.00050211
H2_H2_10_10_A +++
2.02889987
H2_H2_11c_11c_A +++
1.55715064
H2_H2_11s_11s_A +++
1.55715064
End
Start
Print parameters total
Print Total Origin 0.0 0.0 0.0
Finish
The output looks like:
$ ~/CamCASP/5.5-dev/bin/pfit < NL.data
Batch 1: 2000 points
Sites
H1 0.000000 0.000000 0.000000
*** Warning: type H was not defined
H2 0.000000 0.000000 1.448736
1 passes
Polarizability parameters
Sites Components Coefficient
1 H1_H1_00_00_A
H1 H1 00 00 1.000
2 H1_H1_00_10_A
H1 H1 00 10 1.000
3 H1_H1_10_10_A
H1 H1 10 10 1.000
4 H1_H1_11c_11c_A
H1 H1 11c 11c 1.000
5 H1_H1_11s_11s_A
H1 H1 11s 11s 1.000
6 H1_H2_00_00_A
...
...
15 H2_H2_11c_11c_A
H2 H2 11c 11c 1.000
16 H2_H2_11s_11s_A
H2 H2 11s 11s 1.000
Fix H1_H1_00_00_A = 0.00045
Fix H1_H1_00_10_A = 0.00050
Fix H1_H1_10_10_A = 2.02890
Fix H1_H1_11c_11c_A = 1.55715
Fix H1_H1_11s_11s_A = 1.55715
Fix H1_H2_00_00_A = -0.00045
Fix H1_H2_00_10_A = 0.00050
Fix H1_H2_10_00_A = -0.00050
Fix H1_H2_10_10_A = 1.42282
Fix H1_H2_11c_11c_A = 0.95224
Fix H1_H2_11s_11s_A = 0.95224
Fix H2_H2_00_00_A = 0.00045
Fix H2_H2_00_10_A = -0.00050
Fix H2_H2_10_10_A = 2.02890
Fix H2_H2_11c_11c_A = 1.55715
Fix H2_H2_11s_11s_A = 1.55715
Static polarizabilities
Response values:
Maximum 0.0129773408
Minimum -0.0092483859
Range 0.0222257267
Min. magnitude 0.0000000005
Residuals per cent of range
Maximum 0.00091849 4.133
Minimum -0.00169831 -7.641
R.m.s. 0.00007701 0.346
Parameter values
H1_H1_00_00_A 0.00045175
H1_H1_00_10_A 0.00049875
H1_H1_10_10_A 2.02890222
H1_H1_11c_11c_A 1.55715064
H1_H1_11s_11s_A 1.55715064
H1_H2_00_00_A -0.00045175
H1_H2_00_10_A 0.00050214
H1_H2_10_00_A -0.00049877
H1_H2_10_10_A 1.42282188
H1_H2_11c_11c_A 0.95223742
H1_H2_11s_11s_A 0.95223742
H2_H2_00_00_A 0.00045175
H2_H2_00_10_A -0.00050211
H2_H2_10_10_A 2.02889987
H2_H2_11c_11c_A 1.55715064
H2_H2_11s_11s_A 1.55715064
Total static molecular polarizability
00 z x y
0.00000 0.00000 0.00000 0.00000
0.00000 6.90149 0.00000 0.00000
0.00000 0.00000 5.01878 0.00000
0.00000 0.00000 0.00000 5.01878
Mean polarizability = 5.64635
Polarizability anisotropy = 1.88272
Total static molecular polarizability
00 z x y
0.00000 0.00000 0.00000 0.00000
0.00000 6.90149 0.00000 0.00000
0.00000 0.00000 5.01878 0.00000
0.00000 0.00000 0.00000 5.01878
Mean polarizability = 5.64635
Polarizability anisotropy = 1.88272