[molpro-user] SO calculation problem
Alexander Mitrushchenkov
Alexander.Mitrushchenkov at u-pem.fr
Thu Dec 22 10:57:17 CET 2016
Dear Wanlu,
Please also note that (apart from being sure SO-ECP is included and not
just scalar ECP; use gprint,basis) in case you mix ecp/all electron
atoms in your molecule, you should use 'LS' and not 'ECP' as the
spin-orbit type in hlsmat.
Best,
Alexander
Le 21/12/2016 à 12:29, Wanlu Li a écrit :
> Dear Molpro users,
> Greetings!
> I'm using MOLPRO 2012 to calculate the CASSCF/SO energies with the
> diagonalized values obtained from CASPT2 method, but I found that
> there is no SO splitting. This is a heavy molecule containing Bi and
> must have strong SO effect.
>
> I used no symmetry for my system and the following is the input part:
>
> e_00=-452.13474035 AU
> e_11=-452.05801678 AU
> e_21=-452.05807425 AU
> e_31=-452.02400192 AU
> e_41=-452.02400190 AU
> e_51=-452.00717351 AU
> e_61=-452.00717351 AU
> e_71=-451.99405747 AU
> e_81=-451.99405748 AU
> e_91=-451.97235095 AU
> e_101=-451.97235095 AU
> e_13=-452.04062682 AU
> e_23=-452.04062684 AU
> e_33=-451.98432662 AU
> e_43=-451.98427832 AU
> e_53=-451.98427832 AU
>
> {hf,maxit=300,orbprint=20;
> wf,nelec=52,sym=1,spin=2,charge=-1;
> start,2100.2;
> !rotate,27.1,23.1,0;
> save,2100.2;
> !occ,9,2,2,0;
> }
>
> {MCSCF
> occ,31
> closed,21
> WF,52,1,2
> state,1
> !start,2140.2
> WF,51,1,1
> state,10
> WF,51,1,3
> state,5
> orbital,2140.2
> pspace,0
> maxit,39
> {ITERATIONS;
> DO,UNCOUPLE,1,TO,2; }
> }
>
> {ci;
> occ,31
> core,21
> closed,21
> WF,52,1,2;state,1;noexc;save 4000.2;maxiter,500,500;}
>
>
> {ci;
> occ,31
> core,21
> closed,21
> WF,51,1,1;state,10;noexc;save 4001.2;maxiter,500,500;}
>
> {ci;
> occ,31
> core,21
> closed,21
> WF,51,1,3;state,5;noexc;save 4002.2;maxiter,500,500;}
>
> hlsdiag=[e_00,e_11,e_21,e_31,e_41,e_51,e_61,e_71,e_81,e_91,e_101,e_13,e_23,e_33,e_43,e_53]
>
> {ci;
> hlsmat,ecp,4000.2,4001.2,4002.2
> print,hls=1,vls=0}
>
> pop;
>
>
> The SO results in the output are:
>
> Spin-orbit eigenstates (energies)
> ======================
>
> Nr E E-E0 E-E0 E-E(1) E-E(1) E-E(1)
> (au) (au) (cm-1) (au) (cm-1) (eV)
> 1 -452.13474035 0.00000000 0.00 0.00000000 0.00
> 0.0000
> 2 -452.13474035 0.00000000 0.00 0.00000000 0.00
> 0.0000
> 3 -452.13474035 0.00000000 0.00 0.00000000 0.00
> 0.0000
> 4 -452.05807425 0.07666610 16826.26 0.07666610 16826.26
> 2.0862
> 5 -452.05807425 0.07666610 16826.26 0.07666610 16826.26
> 2.0862
> 6 -452.05801678 0.07672357 16838.88 0.07672357 16838.88
> 2.0878
> 7 -452.05801678 0.07672357 16838.88 0.07672357 16838.88
> 2.0878
> 8 -452.04062684 0.09411351 20655.53 0.09411351 20655.53
> 2.5610
> 9 -452.04062684 0.09411351 20655.53 0.09411351 20655.53
> 2.5610
> 10 -452.04062684 0.09411351 20655.53 0.09411351 20655.53
> 2.5610
> 11 -452.04062684 0.09411351 20655.53 0.09411351 20655.53
> 2.5610
> 12 -452.04062682 0.09411353 20655.53 0.09411353 20655.53
> 2.5610
> 13 -452.04062682 0.09411353 20655.53 0.09411353 20655.53
> 2.5610
> 14 -452.04062682 0.09411353 20655.53 0.09411353 20655.53
> 2.5610
> 15 -452.04062682 0.09411353 20655.53 0.09411353 20655.53
> 2.5610
> 16 -452.02400192 0.11073843 24304.28 0.11073843 24304.28
> 3.0133
> 17 -452.02400192 0.11073843 24304.28 0.11073843 24304.28
> 3.0133
> 18 -452.02400190 0.11073845 24304.28 0.11073845 24304.28
> 3.0133
> 19 -452.02400190 0.11073845 24304.28 0.11073845 24304.28
> 3.0133
> 20 -452.00717351 0.12756684 27997.69 0.12756684 27997.69
> 3.4713
> 21 -452.00717351 0.12756684 27997.69 0.12756684 27997.69
> 3.4713
> 22 -452.00717351 0.12756684 27997.69 0.12756684 27997.69
> 3.4713
> 23 -452.00717351 0.12756684 27997.69 0.12756684 27997.69
> 3.4713
> 24 -451.99405748 0.14068287 30876.32 0.14068287 30876.32
> 3.8282
> 25 -451.99405748 0.14068287 30876.32 0.14068287 30876.32
> 3.8282
> 26 -451.99405747 0.14068288 30876.32 0.14068288 30876.32
> 3.8282
> 27 -451.99405747 0.14068288 30876.32 0.14068288 30876.32
> 3.8282
> 28 -451.98432662 0.15041373 33012.00 0.15041373 33012.00
> 4.0930
> 29 -451.98432662 0.15041373 33012.00 0.15041373 33012.00
> 4.0930
> 30 -451.98432662 0.15041373 33012.00 0.15041373 33012.00
> 4.0930
> 31 -451.98432662 0.15041373 33012.00 0.15041373 33012.00
> 4.0930
> 32 -451.98427832 0.15046203 33022.60 0.15046203 33022.60
> 4.0943
> 33 -451.98427832 0.15046203 33022.60 0.15046203 33022.60
> 4.0943
> 34 -451.98427832 0.15046203 33022.60 0.15046203 33022.60
> 4.0943
> 35 -451.98427832 0.15046203 33022.60 0.15046203 33022.60
> 4.0943
> 36 -451.98427832 0.15046203 33022.60 0.15046203 33022.60
> 4.0943
> 37 -451.98427832 0.15046203 33022.60 0.15046203 33022.60
> 4.0943
> 38 -451.98427832 0.15046203 33022.60 0.15046203 33022.60
> 4.0943
> 39 -451.98427832 0.15046203 33022.60 0.15046203 33022.60
> 4.0943
> 40 -451.97235095 0.16238940 35640.35 0.16238940 35640.35
> 4.4188
> 41 -451.97235095 0.16238940 35640.35 0.16238940 35640.35
> 4.4188
> 42 -451.97235095 0.16238940 35640.35 0.16238940 35640.35
> 4.4188
> 43 -451.97235095 0.16238940 35640.35 0.16238940 35640.35
> 4.4188
>
> We can see that the energies don't split at all, could anyone help me
> to solve this problem?
>
> Thanks in advance,
> Wanlu Li
>
>
> _______________________________________________
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> Molpro-user at molpro.net
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--
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France
Phone: +33(0)160957316
Fax: +33(0)160957320
e-mail: Alexander.Mitrushchenkov at u-pem.fr
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