CCL:G: Troubles whit NBO in Gaussian03
- From: "Hugo V zquez-Lima"
<monstrilio(_)gmail.com>
- Subject: CCL:G: Troubles whit NBO in Gaussian03
- Date: Tue, 5 Sep 2006 10:20:15 -0400
Sent to CCL by: "Hugo V zquez-Lima" [monstrilio]|[gmail.com]
Hello,
I have had trouble with some NBO calculations in Gaussian03. I am trying to do a
single point job with NBO analysis in which N, O, C, H and Mo atoms appear. I
can not get rid of the error "Subroutine NAOANL could not find a S-type
core orbital on atom Mo 4". Does anyone have suggestions?
INPUT FILE
%chk=
%mem=
%nproc=1
ubhandhlyp/gen 5d pop=(nbo,savenbo)
C -0.00000000 -0.00000000 -0.00000000
.