{SPAM}? Re: {SPAM}? [molpro-user] {SPAM}? Error in spin-orbit calculation.
Kirk Peterson
kipeters at wsu.edu
Thu Jun 21 16:44:16 BST 2007
Hi,
well, a few things are incorrect in your input:
1) remove the dkroll=1 statement. This is generally not compatible
with ECPs
2) hlsdiag must be the same dimension as the number of states in
your SO calculation. Of course
its values also must be in the same order as the states specified in
the hlsmat line.
Currently you are including 4 states, but hlsdiag has only 2
energies in it.
3) Most importantly perhaps, since you're using ECP-SO, your hlsmat
command should be:
mrci;hlsmat,ecp,4015.1,4013.1,4017.1,4011.1
hlsmat,ls is for all-electron calculations
regards,
Kirk
On Jun 21, 2007, at 1:21 AM, Wang Mingwei wrote:
> 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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