import>Am592 at 18:24, 31 May 2010

2010-05-31T18:24:06Z

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[[ CamCASP ]] => [[ CamCASP/Notes | Notes ]] => The Delta-HF correction

Outline of procedure used to calculate the delta-HF correction to the interaction energy:
* CLUSTER file:
<pre>
...
Files
DeltaHF
Kernel CHF
Molecules water1 and water2
Basis aTZ
Type DC+
File-prefix water2_1
End
Finish
</pre>
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:
<pre>
...
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
</pre>
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:
<pre>
runSAPT [-j] job [-clt name]
[-rt or --runtype] deltahf
</pre>
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:
<pre>
...
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
</pre>
* Command:
<pre>
batch_SAPT.pl -j water2 -clt water_scan.clt -geom random-1-100.geom -q bg -rt deltahf
</pre>

CamCASP/Notes/8 - Revision history

import>Am592 at 18:24, 31 May 2010