[molpro-user] Geometry inconsitency

Aris Mitropoulos ametrop at yahoo.gr
Thu Mar 15 15:43:26 GMT 2012

Dear all,

I am trying to do an optimization on a 4-atom molecule using two imaginary centers.  The MCSCF module runs with no problem, but when it comes to "optg" it gives the error message "geometry inconsistency."  The important parts f the input and output files are given below.  Any ideas? 

Many thanks,
A. Metropoulos

distro=[4.0] ang;
angphi=[93.6] deg;
do iro=1,#distro;
do iph=1,#angphi;
ph=angphi(iph) deg;
rh=0.78 ang;
rc=0.6 ang;
X2 X1 r(i);
H2 X2 0.5*rh X1 ph;
N X1 -RC X2 90. H2 180.;
C X1 RC X2 90. H2 180.;
H1 X2 -0.5*RH X1 180.-ph  C 180.};

******** MCSCF came to completion *************

 PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J. Werner

 BFGS update of hessian

 *** Long output written to logfile /home/users/amitr/hcnh/hcnhoneangle.log ***

 Geometry optimization using default procedure for command MULTI

 variables:    R PH RC

 Active variables:      RH

 Geometry written to block  1 of record 700
 ?? Geometry inconsistency ??
 R=  -1.13383567885290        1.13383567885290     
 ? Error
 ? Possible programming error in geometry update
 ? The problem occurs in zmatrix.f:zmat_gradz

 GLOBAL ERROR fehler on processor   0                                         

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20120315/40ad79aa/attachment.html>

More information about the Molpro-user mailing list