MRCC METHODS vs MRCC THEORY
Gets Around
9:22:58 PM PST - Mon, Dec 5th 2016
Hi NWCHEM developers.

As described in docs http://nwchemgit.github.io/index.php/Compiling_NWChem

Quote:username
MRCC_THEORY can be set to request the multireference coupled cluster capability to be included in the code, e.g.


But I cant find any occurrence of MRCC_THEORY variable in source code, meanwhile MRCC_METHODS occurs many times. Maybe it's a typo in the documentation?

Best, Vladimir.

also I find that in Ubuntu 16.04
src/input/input_parse.F is not properly preprocessed and #ifdef MRCC_METHODS is ignored.

Forum Vet
11:29:42 AM PST - Tue, Dec 6th 2016
Vladimir,
Yes, only MRCC_METHODS=y works.
http://nwchemgit.github.io/index.php/Compiling_NWChem has been updated

Gets Around
5:26:30 AM PST - Wed, Dec 7th 2016
Quote:Edoapra Dec 7th 1:29 am
Vladimir,
Yes, only MRCC_METHODS=y works.
http://nwchemgit.github.io/index.php/Compiling_NWChem has been updated


This works in Ubuntu 14.04 but does not in 16.04.


 ------------------------------------------------------------------------
 input_parse: unknown directive mrccdata                                                                                                                                                                                                                                                                          0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line : 
    47: mrccdata
 ------------------------------------------------------------------------


Vladimir.

Forum Vet
3:55:37 PM PST - Wed, Dec 7th 2016
What version of the NWChem pkg are you using?
Version 6.6+r27746-2 on Ubuntu/Yakkety works with MRCC input files. What version do you have on Xenial?

You might want to contact the Ubuntu folks at
https://bugs.launchpad.net/ubuntu/+source/nwchem/+filebug


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