NLMO
- From: Yubo Fan <yubofan-0at0-mail.chem.tamu.edu>
- Organization: Chemistry Department, Texas A&M University
- Subject: NLMO
- 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: yubofan-0at0-mail.chem.tamu.edu
Department of Chemistry Tel: 1-979-845-7222
Texas A&M University
College Station, TX 77843
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