[molpro-user] SO calculation problem
Peterson, Kirk
kipeters at wsu.edu
Wed Dec 21 19:50:48 CET 2016
Dear Wanlu,
are you sure the ECP you used included the SO parameters and not just the scalar ones?
best,
-Kirk
On Dec 21, 2016, at 3:29 AM, Wanlu Li <wanluli0716 at gmail.com<mailto:wanluli0716 at gmail.com>> wrote:
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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