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Dear Molpro users,
<br>I met a problem when I used CCSD(T) (Molpro 2002.3) calculate
the NH3 energy in some specific geometries.
<br>The following is my input file and output file ( error report)
<p>***, 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
<br>H=AVTZ
<br>N=AVTZ
<br>end
<br>
<br>R1NH= 3.000000
Ang
<br>R2NH= 1.000000
Ang
<br>R3NH= 1.000000
Ang
<br>H1NH= 127.000000
<br>H2NH= 127.000000
<br>H3NH= 106.000000
<br>geometry={
<br> nosym;
<br> noorient;
<br> N;
<br> Q, 1, 1.00;
<br> H, 1, R1NH, 2, 90.0;
<br> H, 1, R2NH, 2, 90.0, 3, H1NH,1;
<br> H, 1, R3NH, 2, 90.0, 3, H2NH,-1;
<br> }
<br>hf
<br>expec,rel,darwin,massv
<br>
<br> CCT
<br> eeccsdt=energy
<br>................
<p>The program passed the RHF step and when it came to CCSD step, it reported
the following error and stopped
<p>.................
<br> ITER. NORM
CORR.ENERGY TOTAL ENERGY ENERGY CHANGE
DEN1 VAR(S) VAR(P)
DIIS TIME
<br> 1 1.42157825
-0.32689178 -56.20371960 0.01416228
-0.04508910 0.27D-01 0.15D-01 0 0
13.92
<br> 2 1.59812786
-0.36349518 -56.24032300 -0.03660340
-0.01414110 0.19D-02 0.17D-01 0 0
19.30
<br> 3 1.68551324
-0.36708549 -56.24391331 -0.00359031
-0.00425896 0.25D-02 0.32D-02 1 1
24.68
<br> 4 1.75126542
-0.37539301 -56.25222082 -0.00830752
-0.00204970 0.56D-03 0.23D-02 2 2
30.08
<br> 5 1.87643552
-0.38547675 -56.26230456 -0.01008374
-0.00020292 0.10D-03 0.14D-03 3 3
35.55
<p> UNREASONABLE NORM. CALCULATION STOPPED
<p>But many other geometries can be calculated in the same input file,
so this error should be geometry depending.
<p>It is appreciated if someone can give me any suggestions!
<p>Thanks in advance!
<p>Best regards
<br>Jingjing
<br>
<pre></pre>
<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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