Subject: NLMO

From: Yubo Fan <[email-masked]>
Date: Tue, 23 Apr 2002 22:26:06 -0500

Hi,
I tried to analyze localized orbital situation for one transition state
but failed.

The input file is:

================================================================
%nproc=1
%mem=64MB
%chk=ts.chk
#P B3LYP/GEN PSEUDO=Cards GEOM=Check GUESS=Read POP=NBORead

TS

0 1

Basis Sets and ECP

$NBO BNDIDX NLMO $END
================================================================

The error message in the output file is:
================================================================
 NATURAL LOCALIZED MOLECULAR ORBITAL (NLMO) ANALYSIS:

 Highest occupied NBOs are not at the beginning of the NBO list;
 The NLMO program is not currently set up to handle this.
================================================================

Any advice? Thanks in advance.

Yubo

--
============================================================
Yubo Fan                   Email: [email-masked]
Department of Chemistry    Tel:   1-979-845-7222
Texas A&M University
College Station, TX 77843
============================================================