[molpro-user] (no subject)

[george]

Dear all
                i want to do analytic freq. calculation of phenyl
carboxylate preceeded by optimization
after the optimization program does a single point cas calculation without
symmetry before proceeding to freq. calculation
in this this stage it gives me a strange error i dont know meaning of this
error can any one tell me how to get rid of
this proplem keeping analytic frequency calculation alive
following is the input i run

***,phenylcarboxylate radical
print,basis,orbital,civector
memory,32,m
geomtyp=xyz        ! use cartesian coordinates xmol style
geometry={
14              ! Number of atoms
C7H5O2
 C         -0.1806255895        0.0117360252        0.0000000000
 C          0.4995488399       -1.2111062522        0.0000000000
 C          0.5261988585        1.2098454933        0.0000000000
 C          1.8917839087       -1.2241637540        0.0000000000
 C          1.9160675437        1.1931179634        0.0000000000
 C          2.5982967455       -0.0202396518        0.0000000000
 H         -0.0593724577       -2.1361099047        0.0000000000
 H         -0.0103343950        2.1483743051        0.0000000000
 H          2.4235312970       -2.1656380421        0.0000000000
 H          2.4662107630        2.1241484092        0.0000000000
 H          3.6800753435       -0.0303699199        0.0000000000
 C         -1.6519198031        0.0295431709        0.0000000000
 O         -2.3413486151        1.0686477886        0.0000000000
 O         -2.3645940641       -0.9946249081        0.0000000000
}

basis=cc-pvdz

{hf;
wf,63,1,1}

{casscf;
occ,27,8;
closed,25,0;
wf,63,1,1;state,3}

{rs2;
occ,27,8;
core,25,0;state,1,1}

optg

nosym

{casscf;
maxiter,40;
occ,35;
closed,25;
wf,63,1,1;
cpmcscf,hess,accu=1d-5}

{rs2;
occ,35;
core,25;
wf,63,1,1}

frequencies

put,molden,phenylcarboxylate.molden

the error message is

 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE
GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   50   30    0    -417.64683450    -417.76756099   -0.12072648
0.56509224 0.00551904 0.00191977  0.58D+00     80.64
 zz=   1405.81708005986       nterm=                 10001
 ? Error
 ? Overflow in exponential generator
 ? The problem occurs in muint2:updui

 GLOBAL ERROR fehler on processor   0



-- 
**
*
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F George Densingh Xavier

Post doctoral Research Associate of Prof. Shmuel Zillberg

Institute of Chemistry (Los Angeles Building)

The Hebrew University of Jerusalem

Edmond J. Safra Campus

Givat Ram, Jerusalem 91904

ISRAEL

Mobile 054-3913952

george.xavier at mail.huji.ac.il
*
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