NBO population analysis

[Mariana H]

Dear all,

I was wondering if someone knows how to do an NBO population analysis with NWCHEM. I read in the manual and on the nwchem homepage that it requires an extra script and that the nbofile keyword in the properties section creates an input file for the aforementioned script, but it is not entirely clear to me how it works. I am using nwchem version 6.6.

Best wishes, Mariana.

[Edoardo Aprà]

There are two different ways to use the NBO code to analyze NWChem results

1. Linking NBO with NWChem and perform NBO analysis directly from NWChem. Unfortunately this functionality has not been updated to the requirement of NBO 6, therefore it cannot be used http://nboinc.chem.wisc.edu/phpBB3/viewtopic.php?f=4&t=137&p=455&hilit=nwchem#p455
   
2. Generate the NBOFILE (FILE47 input for GenNBO, see discussion in the nbo forum link above), as described in the Property documentation https://nwchemgit.github.io/Properties.html#nbofile

Another software that perform NPA is the open-source package Janpa http://janpa.sf.net.

The Molden output of NWChem is required for using Janpa as described in https://nwchemgit.github.io/Properties.html#moldenfile

[Mariana H]

Hi Eduardo,

Thank you so much for getting back to me! 

Is the moldenfile variable not yet implemented in version 6.6? I tried to obtain the molden version with the example given on the nwchem homepage as:

start heat

 geometry; he 0. 0. 0.; end

 basis spherical; * library 6-31g ; end

 task scf

 property

  vectors heat.movecs

  moldenfile

  molden_norm janpa

 end

 task scf property

But it stops, saying:

 NWChem Input Module

                                -------------------

 prop_input: keyword moldenfile                                                                                                                                                                                                                                                      not recognized

 prop_input: error in input file, last field:

moldenfile                                                                                                                                                                            

 ------------------------------------------------------------------------

 prop_input: error in input file                   0

 ------------------------------------------------------------------------

 ------------------------------------------------------------------------

  current input line :

    11:   moldenfile

 ------------------------------------------------------------------------

 ------------------------------------------------------------------------

 There is an error in the input file

 ------------------------------------------------------------------------

 For more information see the NWChem manual at

 http://www.nwchem-sw.org/index.php/NWChem_Documentation

 For further details see manual section:

Best wishes, Mariana.

as:

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[Edoardo Aprà]

No, the moldenfile option is not available in version 6.6.

You need NWChem version 6.8.1 and later.

PS The moldenfile option was available in 6.8, but there were a few bugs that got fixed in 6.8.1

[Mariana H]

Dear Eduardo, thank you. I made version 6.8.1 work with Janpa for small molecules. However, when trying to run DFT and generate a molden file for my actual system, the following error occurs:

{    0,    1}:  On entry to

PDSTEDC parameter number   10 had an illegal value

Is this potentially a problem with the way nwchem has been compiled in the high performance cluster? It appears to work without problems with exactly the same set-up of input file for smaller molecules.

Best, Mariana. 

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[Edoardo Aprà]

 You are likely to have stumbled into a know bug when using the MKL library

https://github.com/nwchemgit/nwchem/issues/73

Even though there are ways to fix an existing 6.8.1 installation (see link above),

my suggestion is to install the latest 7.0.2 version