Author Topic: Calculation of electrostatic potential with RICC2  (Read 1276 times)

agoez

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Calculation of electrostatic potential with RICC2
« on: November 16, 2015, 01:52:49 pm »
Dear TM users,

I am trying to calculate the MP2 electrostatic potential on a custom grid (i.e. certain irregularly distributed points in space) in TurboMole 7.0. I have carried out the Hartree-Fock (dscf) and MP2 (ricc2) calculations (including computation of the gradient with geoopt model=mp2) and included the following lines in the control file afterwards:

Code: [Select]
$anadens
 calc mypot from
 mp2-gsdn-1a-000-total.cao
$pointval pot geo=point
 0 0 0
 1 1 1
 2 2 2

Subsequently, I tried to run the analysis with either ricctools -proper or ricc2 -fanal (I'm not sure which way is the recommended one?) in serial mode, and even the full ricc2 calculation again, with all three methods giving the same strange result: The values are calculated, but this is done several hundred times, depending on the system (Water: 1800 times, Dialanine: 9100 times). This is not only a problem because the resulting XYZV files list the same values over and over again, but also because the calculation time increases dramatically. Can anyone reproduce this behaviour, or better yet knows what to do about it? I realise that I could kill the calculation after the desired values have been calculated once, but this seems like a really dirty solution.

One more strange issue is the fact that both programs throw errors regarding my input of custom coordinates, hinting at a misinterpretation:

Code: [Select]
getdens: file
 0 0 0                                                                         
   does not exist!
          ignoring that file ...
 getdens: file
 1 1 1                                                                         
   does not exist!
          ignoring that file ...
 getdens: file
 2 2 2                                                                         
   does not exist!
          ignoring that file ...
 Now analysing density file "mypot"

However, the subsequent potential calculation seems to run just fine (yields the same values as for a regular cube grid - at least for a few sample points). Furthermore, at least for dialanine the name of the file produced by ricc2 -fanal features characters not representable by Linux.

If anyone has information about these issues (especially the first one), it would be great if you could share it with me.

Best regards, Albrecht

christof.haettig

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Re: Calculation of electrostatic potential with RICC2
« Reply #1 on: November 20, 2015, 03:44:55 pm »
Please send the problem to your TURBOMOLE reseller.

I can not reproduce the first problem (repeated calculation).

The second is parsing problem. It can be avoided by inserting after the $anadens data group the following line
$dummy

Christof