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#1 2016-10-08 00:35:17

josejc
Member
Registered: 2016-09-18
Posts: 8

MOLCAS -- COLUMBUS Link

What is the correct way to install the interface between Molcas and Columbus?


The only useful information that I could find is in "$MOLCAS/doc/manual/columbus" and in the Supplementary material of "J. Comput. Chem. 37 (2016) 504-541". The information indicates that it is only necessary move the file "columbus.prgm" to the "$MOLCAS/data" directory  and export the environment variable $COLUMBUS pointing to the directory containing columbus.

However, when performing the two previous steps and then run one of the indicated examples in "J. Comput. Chem. 37 (2016) 504-541", I get an error indicating that the executable (perl script) "columbus. pl "is not found in the directory" $MOLCAS/bin". Looking in the root directory of Columbus, I found that the script is in "$COLUMBUS/source/Molcas". However, the script does not recognize the file name entry for Columbus "$ proyect.Columbus.Input" at $ WorkDir. Is possible modify the script so as to read the input file, however, there are another problem because Molcas can not find the "getmolcasinfo.X" file in the $COLUMBUS directory. All this is with the precompiled version of columbus.

I have no problem in compiling Columbus (standard, grad, parallel), the problem is that I have an error when the MOLCAS-COLUMBUS interface is included.

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#2 2016-10-27 11:02:29

felixp
Member
Registered: 2015-11-06
Posts: 21
Website

Re: MOLCAS -- COLUMBUS Link

Hi,

There is a precompiled version of the COLUMBUS-MOLCAS link available for download:
http://www.molcas.org/Columbus/
This allows for calling Columbus modules from Molcas. In the distribution you will find some test scripts and example applications. So far, I have only verified that it works but have not used it much. If you have more questions about this, I am sure Thomas Müller ( th.mueller "at" fz-juelich.de ) will be happy to help you.

There is also the opposite interface available, calling Molcas modules from Columbus:
https://www.univie.ac.at/columbus/docs_ … _main.html
If this is what you want to do, then I can help you directly.

-Felix

Last edited by felixp (2016-10-27 15:22:03)

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#3 2016-11-04 05:40:49

josejc
Member
Registered: 2016-09-18
Posts: 8

Re: MOLCAS -- COLUMBUS Link

Thank you very much for your reply, and for write this interface between COLUMBUS and MOLCAS. I apologize for not being able to answer before.

I downloaded the binary version of COLUMBUS - MOLCAS and I had no problem running the tests.

Regards

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