version 2002.3/2000.1 compatibility?

Ronen Shai sronen at post.tau.ac.il
Thu Jan 9 13:52:32 GMT 2003


Hello,
The following calculation converges with version 2000.1, but does  not
converge with 2002.3.

Thanks,
Shai Ronen

------------------------------------------
***,methyl + point charge
memory,100,m
gprint,orbitals,civector;

geometry={ noorient;
N ,   0 ,   1.959358349,    1.333579270 ,   0.000000000
H ,   0 ,   0.005032916,    1.271569360 ,   0.000000000
H ,   0 ,   1.984108906,    0.901114126 ,   3.952234592
H ,   0 ,   1.984108906,    0.901114126 ,  -3.952234592
H ,   0 ,   2.089830363,   -2.033801231 ,   2.280587230
H ,   0 ,   2.089830363,   -2.033801231 ,  -2.280587230
H ,   0 ,   4.838073118,   -0.038208544 ,   2.400905920
H ,   0 ,   4.838073118,   -0.038208544 ,  -2.400905920
C ,   0 ,   2.752381905,   -0.040496084 ,   2.263367142
C ,   0 ,   2.752381905 ,  -0.040496084 ,  -2.263367142
}

BASIS
H=aug-cc-pvdz;
N=aug-cc-pvdz;
C=aug-cc-pvdz;
S,N,0.028125,0.005625,0.0011225,0.000225
P,N,0.028125,0.005625,0.0011225,0.000225
END

INT
LAT,-3.935768846,-0.435888913,0.0,-1.0

HF;
WF,26,1,0; !occ,8,5

multi;
occ,13,5;core,2,1;closed,5,5;
wf,26,1,0;state,3;





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