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 ========================================
