CamCASP/Notes/8

CamCASP => Notes => The Delta-HF correction

Outline of procedure used to calculate the delta-HF correction to the interaction energy:

• CLUSTER file:

...
Files
  DeltaHF
  Kernel CHF
  Molecules water1 and water2
  Basis aTZ
  Type DC+
  File-prefix water2_1
End
Finish

The run type is DeltaHF and the kernel is CHF. There is no need to set the kernel as this is the default for this run type. CLUSTER will create a CamCASP command file with the following commands:

...
SET PROPAGATOR
  Type CHF
  DF without constraints
  DF-integrals
END
...
BEGIN E1elst
  Integral Switch =  1
END
BEGIN E1exch
  Integral Switch =  1
END
BEGIN E2ind
  Use the DF algorithm
  Integral Switch =  1
END
FINISH

First of all, the CHF propagator is used. Second, there is no calculation of the dispersion energy.

• Commands:

You will changes to the DALTON command file to get it to do just the HF part of the calculation. The necessary files are generated using the following options to runSAPT:

runSAPT [-j] job [-clt name]
         [-rt or --runtype] deltahf

There are other options which are not shown. The run type is deltahf. Unfortunately, as yet, you will need to specify deltahf both here and in the CLUSTER file.

What about batch jobs?

• CLUSTER file: As you may guess:

...
Rotate water2 by alpha about Nx Ny Nz
Place  water2 at Rx Ry Rz

Files
  Delta-HF
  Kernel CHF
  Molecules water1 and water2
  Basis aTZ
  Type DC+
  File-prefix JOB
End

Finish

• Command:

batch_SAPT.pl -j water2 -clt water_scan.clt -geom random-1-100.geom -q bg -rt deltahf