Pedro Silva
pedros@ufp.edu.pt
C3=C4
and I want to generate the cyclobutane:
C1-C2
| �|
C3-C4
My commands would include the following:
$runtyp=rsurface $end
$surf reuse=1
ivec1(1)=1,3
igrp1(1)=3
disp1=-.1
ndisp1=20
ivec2(1)=2,4
igrp2(1)=4
disp2=-.1
ndisp2=20
$end
$zmat dlc=1 auto=1 nonvdw(1)=1,3,2,4 ifzmat(1)=1,1,3,1,2,4 $end
$statpt opttol=.0007 $end
etc..
Good luck!
Pedro S.