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