Subject: CO-He scan Omega strange

From: Harald Svedung <[email-masked]>
Date: Thu, 3 Feb 2000 11:21:40 +0100 (MET)

Hi,

Using g98 revA.6 and the following input to scan the coaxial CO-He 
interaction:

%nproc=1
%mem=80000000
#RMP2/cc-pVTZ Scan ExtraBasis Test       

C-O - He   scan r2 

0 1
X1
X2 X1 r2
O1 X2 1. X1 90.
C1 O1 r1 X2 90. X1 180.
He1 X1 1. X2 90. O1 0.
        Variables:
r2 1.66643212 30 0.166643212 
r1 1.13896129 

O C 0
AUG-cc-pVTZ
****

, the Omega subrutine detects a 'Change in point group or standard 
orientation.'  at an r2 distance of 3.499507 AA.

The reported fraimwork group inside this distance is C*V[C*(COHe)] and at 
the failing point C*V[C*(HeOC)].

I cant se why this motivates a termination of the scan.  ;-)
Is there a fast workarround ?

with regards :-)
/Harald

Harald Svedung (Ph.Lic.)                phone:          +46-31-7722816
Department of Chemistry                 fax:            +46-31-167194
Physical Chemistry                      home phone:     +46-31-240897, +46-709223206	
Goeteborg University                    home e-mail:    [email-masked]
SE-412 96 Goeteborg, Sweden             www.che.chalmers.se/~svedung/