NLMO



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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