CCL: nbo 5.0 analysis for J-coupling

["Shaohui Zheng" <szheng3[#]gmail.com>]

Dear All,

           I tried to do natural bond orbital analysis for J-coupling. But I got

very bad result and unresonable J-coupling comparing with expreimental data. 

 

Here is my input file.

 

%chk=file
#ubp86/6-311g*  Pop=nboread field=f(1)200

This is for spin-spin

0,1
atoms coordination

$NBO file=file_1 NJC  $end

--link1--
%chk=file
#ubp86/6-311g*  Pop=nboread field=f(1)200 guess=read geom=allcheckpoint

$nbo file=file_2 NJC print=0 $end

--link1--
%chk=file
#ubp86/6-311g*  Pop=nboread field=f(1)200 guess=read geom=allcheckpoint

$nbo file=file_3 NJC print=0 $end

--link1--
%chk=file
#ubp86/6-311g*  Pop=nboread field=f(1)200 guess=read geom=allcheckpoint

$nbo file=file_4 NJC print=0 $end

Any help will be highly appreciated.

Best regards,

Shaohui
--
shaohui zheng
Ph.D. Candidate: Computational chemistry
Department of Chemistry
345 Natural Sciences Complex
University at Buffalo
State University of New York
Buffalo, NY 14260-3000