Geometry error problem

Jingjing Zheng jjzheng at mpi-muelheim.mpg.de
Thu Sep 25 10:19:25 BST 2003


Dear All,
I met such a problem about the geometry error: ( MOLPRO Version 2002.3)
The following is my input file:
***, NH3
memory,100,M
 PROC CCT
hf;orbprint,-1;maxit,100;accu,20;
ccsd(t);
thresh,energy=10,coeff=10;
maxiter,100;
 ENDPROC

basis=AVTZ

R1NH=          0.800000       Ang
R2NH=          1.000000       Ang
R3NH=          1.000000       Ang
H1NH=        150.000000
H2NH=        150.000000
H3NH=         60.000000
geometry={
  nosym;
  noorient;
 N;
 H, 1, R1NH;
 H, 1, R2NH, 2, H1NH;
 H, 1, R3NH, 2, H2NH, 3, H3NH, 1
 }

hf

expec,rel,darwin,massv
CCT
......

This geomety is just a  normal plane structure, but Molpro repoorted:
......
Variable memory set to  100000000 words,  buffer space   230000 words
 Using spherical harmonics
Received signal 8 Floating point exception

 ERROR EXIT
*****************
 Impossible geometry
 Z-matrix line                      4
 jjj                      1
 alpha,beta    150.000000000000        60.0000000000000
 cosa,sina  -0.866025403784439       0.500000000000000
 cosb,sinb   0.500000000000000       0.866025403784439
 cosg,sing  -0.866025403784439       0.500000000000000
 cosph,sinph   -1.00000000000000       0.000000000000000E+000

 v12n
   1-  3    0.000000    0.000000    1.000000

 v13pn
   1-  3    0.000000    1.000000    0.000000

 vxn
   1-  3   -1.000000    0.000000    0.000000
 ? Error
 ? Geometry error
 ? The problem occurs in zmatrix.f

If I only changed the three angles to another similar plane structure,
such as
H1NH=        150.000000
H2NH=        120.000000
H3NH=         90.000000
it can work.

It is very appreciated if anyone can tell me how to resolve this
problem.

Thanks in avdance

Jingjing Zheng

--
========================================
Dr. Jingjing Zheng
Max-Planck-Institut fuer Kohlenforschung
Kaiser-Wilhelm-Platz 1
D-45470 Muelheim an der Ruhr
Germany
Tel.: +49-208-306 2173
Fax : +49-208-306 2989
========================================


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