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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