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Dear All,
<br>I met such a problem about the geometry error: ( MOLPRO Version
2002.3)
<br>The following is my input file:
<br>***, NH3
<br>memory,100,M
<br> PROC CCT
<br>hf;orbprint,-1;maxit,100;accu,20;
<br>ccsd(t);
<br>thresh,energy=10,coeff=10;
<br>maxiter,100;
<br> ENDPROC
<br>
<br>basis=AVTZ
<br>R1NH= 0.800000
Ang
<br>R2NH= 1.000000
Ang
<br>R3NH= 1.000000
Ang
<br>H1NH= 150.000000
<br>H2NH= 150.000000
<br>H3NH= 60.000000
<br>geometry={
<br> nosym;
<br> noorient;
<br> N;
<br> H, 1, R1NH;
<br> H, 1, R2NH, 2, H1NH;
<br> H, 1, R3NH, 2, H2NH, 3, H3NH, 1
<br> }
<br>hf
<br>expec,rel,darwin,massv
<br>CCT
<br>......
<p>This geomety is just a normal plane structure, but Molpro repoorted:
<br>......
<br>Variable memory set to 100000000 words, buffer space
230000 words
<br> Using spherical harmonics
<br>Received signal 8 Floating point exception
<p> ERROR EXIT
<br>*****************
<br> Impossible geometry
<br> Z-matrix line
4
<br> jjj
1
<br> alpha,beta 150.000000000000
60.0000000000000
<br> cosa,sina -0.866025403784439
0.500000000000000
<br> cosb,sinb 0.500000000000000
0.866025403784439
<br> cosg,sing -0.866025403784439
0.500000000000000
<br> cosph,sinph -1.00000000000000
0.000000000000000E+000
<p> v12n
<br> 1- 3 0.000000
0.000000 1.000000
<p> v13pn
<br> 1- 3 0.000000
1.000000 0.000000
<p> vxn
<br> 1- 3 -1.000000 0.000000
0.000000
<br> ? Error
<br> ? Geometry error
<br> ? The problem occurs in zmatrix.f
<br>
<br>If I only changed the three angles to another similar plane structure,
such as
<br>H1NH= 150.000000
<br>H2NH= 120.000000
<br>H3NH= 90.000000
<br>it can work.
<p>It is very appreciated if anyone can tell me how to resolve this problem.
<p>Thanks in avdance
<p>Jingjing Zheng
<pre>--
========================================
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
========================================</pre>
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