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Re: 2+2 transition state search

Pedro Silva
pedros@ufp.edu.pt


In this situation, I would perform a relaxed 2D-scan.
E.g. if I have the two ethylenes below (H atoms not depicted), parallell to each other at ca. 3.4 angstrom from each other:


C1=C2

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.


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