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