CamCASP/PFIT

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
 
 #include H2_daTZ.sites
 #include H2_daTZ.axes
 
 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