Subject: Problem with NBO in G94

From: <[email-masked]>
Date: Thu, 13 Mar 1997 16:41:43 +0100 (NFT)

Dear CCL members,
I posted the following mail to
the gaussian hotline, but may be the
experience of the list members could be usefull.

     Dear Gaussian,
     I am triyng to perform a population analysis
     by mean of the NBO programm! My system is constituted
     of two polymer chains with a K or Rb atom in between.
     I am using the Gen keyword to define a DZVP basis.
     This is the keyword line:

     ># SVWN/GEN Density=Current Pop=NBO

     However, after the SCF calculation, the job continue,
     but whithout writing anymore in the .log file.
     The last informations are:
     
     > ************************Gaussian NBO Version 3.1*************************
     >             N A T U R A L   A T O M I C   O R B I T A L   A N D
     >          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
     > ************************Gaussian NBO Version 3.1*************************
     >
     > Analyzing the SCF density
     > 
     > Job title: NBO charges pour lpppeos+K, optimise
     > 
     > Storage needed:****** in NPA,****** in NBO (8388608 available)

     and then nothing more; to stop the job, Ihave to kill it!!
     The same input line without the density keyword lead
     to the same feature.
     So the question is Did I make something wrong?
     Or is it due to the Gen keyword (other systems using
     the default keyword give the NBO calculation correctly)?
     Looking forward to hearing from you.
     Vincent Parente

****************************************************************
*                       Vincent  Parente                       * 
*           Service de Chimie des Materiaux Nouveaux           *
*  Center for Research in Molecular Electronics and Photonics  *
*                  University of Mons-Hainaut                  *
*           20, Place du Parc,  B-7000 Mons, BELGIUM           *
*    tel    : +32 65 37 3361                                   *
*    fax    : +32 65 37 3366                                   *
*             +32 65 37 3054                                   *
*    e-mail : [email-masked]                        *
*    http://morris.umh.ac.be/                                  *
*    http://morris.umh.ac.be/Vincent/vince.htm                 *
****************************************************************