I met a problem when I used CCSD(T) (Molpro 2002.3) calculate the NH3 energy in some specific geometries.
The following is my input file and output file ( error report)
***, NH3
memory,100,M
PROC CCT
hf;orbprint,-1;maxit,100;accu,20;
ccsd(t);
thresh,energy=10,coeff=10;
maxiter,100;
ENDPROC
basis
H=AVTZ
N=AVTZ
end
R1NH= 3.000000
Ang
R2NH= 1.000000
Ang
R3NH= 1.000000
Ang
H1NH= 127.000000
H2NH= 127.000000
H3NH= 106.000000
geometry={
nosym;
noorient;
N;
Q, 1, 1.00;
H, 1, R1NH, 2, 90.0;
H, 1, R2NH, 2, 90.0, 3, H1NH,1;
H, 1, R3NH, 2, 90.0, 3, H2NH,-1;
}
hf
expec,rel,darwin,massv
CCT
eeccsdt=energy
................
The program passed the RHF step and when it came to CCSD step, it reported the following error and stopped
.................
ITER. NORM
CORR.ENERGY TOTAL ENERGY ENERGY CHANGE
DEN1 VAR(S) VAR(P)
DIIS TIME
1 1.42157825
-0.32689178 -56.20371960 0.01416228
-0.04508910 0.27D-01 0.15D-01 0 0
13.92
2 1.59812786
-0.36349518 -56.24032300 -0.03660340
-0.01414110 0.19D-02 0.17D-01 0 0
19.30
3 1.68551324
-0.36708549 -56.24391331 -0.00359031
-0.00425896 0.25D-02 0.32D-02 1 1
24.68
4 1.75126542
-0.37539301 -56.25222082 -0.00830752
-0.00204970 0.56D-03 0.23D-02 2 2
30.08
5 1.87643552
-0.38547675 -56.26230456 -0.01008374
-0.00020292 0.10D-03 0.14D-03 3 3
35.55
UNREASONABLE NORM. CALCULATION STOPPED
But many other geometries can be calculated in the same input file, so this error should be geometry depending.
It is appreciated if someone can give me any suggestions!
Thanks in advance!
Best regards
Jingjing
-- ======================================== 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 ========================================
