[molpro-user] {SPAM}? Error in spin-orbit calculation.
Wang Mingwei
mingwei6114 at gmail.com
Thu Jun 21 09:21:24 BST 2007
Hello everyone,
Firstly, I did a MRCI calculation using ECP2(for Co) and 6-31G(for C,H,N)
basis sets.
Now, I want to do a spin-orbit calculation with ECP basis sets including
spin-orbit coupling.
When I do the spin-orbit calculation, such following errors occur:
SPECIFIED COMPONENTS : X
Cadcon: wrong msu too large: 54 50
I do not know what's the meaning?
The followings is my input file:
***,C16H22N14Co2
memory,250,m
gprint,basis,orbital
geomtyp=xyz
geometry={
54
This is a geometry input for model of coco
C -2.617761 -1.202452 3.138022
H -3.296481 -1.787026 3.512944
H -2.771441 -0.305523 3.473938
N -2.720676 -1.204474 1.683382
Co -1.569384 -0.007017 0.260303
C -3.532666 -2.027416 1.156240
C 2.380248 -0.215619 3.476611
N -1.219870 0.603155 -1.834166
N -2.873672 -1.131176 -0.897683
N 0.014149 1.030659 1.056928
N -0.020646 -1.481651 0.229964
N -2.919078 1.593151 0.466228
C -3.661056 -2.030349 -0.309070
H -4.031687 -2.609748 1.681887
H 1.400234 -0.084587 3.656254
H 2.806171 -0.750603 4.151500
N 2.540020 -0.744291 2.119788
C -1.975531 0.057014 -2.682259
C -0.251216 1.609768 -2.272453
C -2.886903 -0.975628 -2.217239
Co 1.594562 -0.063271 0.285386
N 0.054524 2.226030 1.277952
N -0.079910 -2.423878 -0.502728
C -3.785079 2.288800 0.416322
C 3.328009 -1.749235 1.960657
H -1.949146 0.306189 -3.577353
H -0.010879 2.173378 -1.519336
H -0.657568 2.172237 -2.949458
C 0.994037 0.971873 -2.835112
N 1.587005 -0.005878 -1.934838
N 2.862306 -1.554800 -0.314511
N 2.880509 1.617411 0.176063
N 0.104158 3.345870 1.496830
N -0.137213 -3.322602 -1.236896
C -4.913440 3.211248 0.303261
C 3.519495 -2.256248 0.597235
H 3.758338 -2.140747 2.685096
H 0.772535 0.536657 -3.673719
H 1.644826 1.664897 -3.023506
C 2.208683 -0.984236 -2.454497
C 2.935558 -1.891687 -1.604075
C 3.645412 2.402942 -0.068516
H -4.832366 3.756111 1.113922
H -5.708474 2.702450 0.478806
H -5.016815 3.075686 -0.655363
H 2.195298 -1.112957 -3.374260
C 4.666938 3.397765 -0.397917
H 4.802985 3.884832 0.413738
H 5.492189 2.996936 -0.712367
H 4.113608 4.032028 -0.844255
H -4.316633 -2.684591 -0.844874
H -3.506221 -1.552553 -2.871841
H 4.127371 -3.105177 0.363344
H 3.474747 -2.742024 -1.966156}
e_mrci(1)=-1667.95103461
e_mrci(2)=-1667.95100660
dkroll=1
basis={
!Cobalt [Ne]AREP&SO
ecp,Co,10,2,2;
6; 2, 3.7444, -30.768716; 2, 8.1877,
214.131606;
!s-d
2, 4.4028, 96.047186; 1, 7.6389, 3.174801;
2, 5.9451, -186.837706; 0, 29.8379, 3.309296;
6; 2, 2.9155, -28.574965; 2, 6.5213,
137.599886;
!p-d
2, 3.6441, 90.328092; 1, 1.7074, 1.216568;
2, 4.8579, -157.747831; 0, 24.1178, 5.099225;
4; 2, 13.7371, -4.218050; 1, 499.1377,
-9.372248;
!d
2, 41.3436, -30.009900;
2, 139.1005, -77.760901;
6; 2, 2.9155, 2.482092; 2, 6.5213,
-1.277768;
!so for p-d
2, 3.6441, -5.318134; 1, 1.7074, -0.182253;
2, 4.8579, 5.064028; 0, 24.1178, -0.002678;
4; 2, 13.7371, 0.041777; 1, 499.1377,
1.143717;
!so for d
2, 41.3436, 0.191001;
2, 139.1005, 1.151240;
!Cobalt [Ne]AREP&SO Basis set
s,Co,56.12,18.92,7.952,2.198,0.8467,0.1223,0.04417;
c,1.7,-0.013829,0.066060,-0.434564,0.686171,0.570679,0.005740,-0.000610;
c,1.7, 0.003066,-0.012870,0.105682,-0.207637,-0.285229,0.627618,0.510981;
p,Co,49.24,20.75,9.204,3.818,1.588,0.6247;
c,1.6,-0.010392,-0.010594,-0.065415,0.348852,0.562280,0.235624;
d,Co,44.98,12.57,4.244,1.443,0.4500,0.1219;
c,1.5,0.026164,0.140828,0.355210,0.469364,0.318688;
c,6.6,0.054267;
ecp,N,2,1,1;
!Nitrogen AREP&SO
4; 2, 4.1726, -60.381084;
!s-term
2, 4.7425, 69.864206;
1, 8.1610, -9.608747;
0, 2.3860, 3.273330;
3; 2, 7.4794, -0.670937;
!p-term
2, 25.3408, -4.872023;
1, 73.0888, -1.456021;
3; 2, 7.4794, 0.004270;
!so for p-term
2, 25.3408, -0.004204;
1, 73.0888, 0.023559;
!Nitrogen Basis set
s,N,6.261,0.6538,0.3152,0.1734;
c,1.4,-0.134660,0.541099,0.229957,0.327880;
p,N,10.11,2.269,0.6487,0.1904;
c,1.4,0.058660,0.269475,0.518146,0.387373;
ecp,C,2,1,1;
!Carbon AREP&SO
4; 2, 3.8191, -47.098215;
!s-term
2, 4.1732, 71.589258;
1, 6.2707, -4.675364;
0, 12.2112, 3.037970;
3; 2, 5.3528, -0.559313;
!p-term
2, 18.0668, -4.074550;
1, 51.6159, -1.434846;
3; 2, 5.3528, 0.002124;
!so for p-term
2, 18.0668, -0.002800;
1, 51.6159, 0.014201;
!Carbon Basis set
s,C,4.362,0.4366,0.1723,0.08716;
c,1.4,-0.133125,0.588818,0.383670,0.125656;
p,C,6.787,1.497,0.4297,0.1286;
c,1.4,0.058729,0.270572,0.521755,0.378990;
sp,H,3-21G;}
uhf
occ,97;closed,91;wf,188,1,6;
shift,-0.3,0;
orbprint,10;
multi
core,87;closed,87;occ,97;
wf,188,1,6;
multi
core,87;closed,87;occ,97;
wf,188,1,6;
multi
core,87;closed,87;occ,97;
wf,188,1,6;wf,188,1,4;
multi
core,87;closed,87;occ,97;
wf,188,1,6;wf,188,1,4;wf,188,1,2;wf,188,1,0;
orbprint,10;
mrci
core,87;closed,87;occ,97;
wf,188,1,4;noexc;save,4015.1
natorb,print=20;
mrci
core,87;closed,87;occ,97;
wf,188,1,2;noexc;save,4013.1
natorb,print=20;
mrci
core,87;closed,87;occ,97;
wf,188,1,6;noexc;save,4017.1
natorb,print=20;
mrci
core,87;closed,87;occ,97;
wf,188,1,0;noexc;save,4011.1
natorb,print=20;
hlsdiag=e_mrci;
mrci;hlsmat,ls,4015.1,4013.1,4017.1,4011.1;
print,HLS=2,VLS=0;
Thanks for any reply.
yours
mingwei
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