VOTCA use with Turbomole singlepoints

[Michael]

Dear all,

I would like to use the VOTCA ctp suite to calculate electronic couplings for single point calculations made with the Turbomole package. 

Unfortunately I was not able to piece together how the whole process should work. I would be happy if someone could assist me with the following points:

(1) My systems are open-shell systems, so the mos are split up into two files by Turbomole (alpha, beta). How can I pass both of these files to VOTCA ctp?

(2) Which options need to be set in the Turbomole calculations, to produce all the necessary output for VOTCA to work with?

Thank you for your help!

Best,

Michael

[Jens Wehner]

Heyho,

I am not a ctp developer, but as far as I know, ctp does not have support for open shell calculations.

Jens

[Denis Andrienko]

We are using the debug output of Turbomole. In principle it is not difficult to implement open shells if you know how to output orbital coefficients and overlap, for monomers and dimers. Let me know if you are interested. Denis

--
You received this message because you are subscribed to the Google Groups "votca-ctp" group.
To unsubscribe from this group and stop receiving emails from it, send an email to votca-ctp+...@googlegroups.com.
To post to this group, send email to votc...@googlegroups.com.
Visit this group at https://groups.google.com/group/votca-ctp.
For more options, visit https://groups.google.com/d/optout.

[Michael]

Dear Denis,

I'll try running the module from the debug output for a few simple test cases, but for my actual project, I would be very interested in an open-shell implementation. What steps would be necessary to make this work!

Best,

Michael

[Denis Andrienko]

Hi Michael,

Not much. One has to figure out how to dump molecular orbital coefficients of a dimmer and two monomers for an open shell calculation. I will ask next week Wenlan who is proficient in Turbomole whether the output is very different for the open and closed shell calculations. By the way, what version of Turbomole are  you using? I think the debug flag has changes slightly and you might need a bit different input file.

Denis

[Michael]

Hi Denis,

that sounds great! Currently I am using Turbomole version 7.2.

Thank you for your help!

Best,

Michael