spin orbit output
Suzanne
B1352900 at qub.ac.uk
Mon Feb 2 09:12:39 GMT 2004
I am having some trouble interpreting the output of my spin orbit calculation. I am trying to calculate the energies of the 3Pu states in a diatomic (symmetries 2 and 3 in MOLPRO) i.e.
0u- 0u+ 1u and 2u
I have included the relevant section of my input below:
hf;multi;occ,10,4,4,1,9,4,4,1;wf,62,2,2;state,3;
multi;occ,10,4,4,1,9,4,4,1;wf,62,3,2;state,3;
ci;wf,62,2,2;save,4022.1;state,3;maxiter,30;
ci;wf,62,3,2;save,4032.1;state,3;maxiter,30;
lsint;
ci;hlsmat,ls,4022.1,4032.1
I think that the value I have highlighted below (bold font, 0.00191616 au) is the separation between the 0 and 2 states for the lowest 3Pu state. How do I find the other values?
Also, I don't understand the symmetry labels 5 and 8 in the lower part of the output table.
Any help with this would be greatly appreciated.
PROGRAM * LS (Author: P. Palmieri, 1989)
SPECIFIED COMPONENTS : X Y Z
SYMMETRIES OF SO OPERATORS: 7 6 4
12718082 TWO-ELECTRON SPIN-ORBIT INTEGRALS FOR X COMPONENT WRITTEN OUT IN 1553 BLOCKS ON RECORD 1291.4
SYMMETRY ADAPTED ONE-ELECTRON SPIN-ORBIT INTEGRALS FOR X COMPONENT WRITTEN ON RECORD 1700.1
SYMMETRY ADAPTED TWO-ELECTRON SPIN-ORBIT INTEGRALS FOR X COMPONENT WRITTEN ON RECORD 1301.1
12718082 TWO-ELECTRON SPIN-ORBIT INTEGRALS FOR Y COMPONENT WRITTEN OUT IN 1553 BLOCKS ON RECORD 1292.4
SYMMETRY ADAPTED ONE-ELECTRON SPIN-ORBIT INTEGRALS FOR Y COMPONENT WRITTEN ON RECORD 1700.1
SYMMETRY ADAPTED TWO-ELECTRON SPIN-ORBIT INTEGRALS FOR Y COMPONENT WRITTEN ON RECORD 1302.1
11136214 TWO-ELECTRON SPIN-ORBIT INTEGRALS FOR Z COMPONENT WRITTEN OUT IN 1360 BLOCKS ON RECORD 1293.4
SYMMETRY ADAPTED ONE-ELECTRON SPIN-ORBIT INTEGRALS FOR Z COMPONENT WRITTEN ON RECORD 1700.1
SYMMETRY ADAPTED TWO-ELECTRON SPIN-ORBIT INTEGRALS FOR Z COMPONENT WRITTEN ON RECORD 1303.1
EVALUATION OF ONE-ELECTRON SPIN-ORBIT INTEGRALS REQUIRED 4.50 SEC OF CPU TIME
EVALUATION OF TWO-ELECTRON SPIN-ORBIT INTEGRALS REQUIRED 248.92 SEC OF CPU TIME
SORTING OF TWO-ELECTRON SPIN-ORBIT INTEGRALS REQUIRED 179.57 SEC OF CPU TIME
TRANSFORMATION OF SPIN-ORBIT INTEGRALS TO SYMMETRY AO-BASIS REQUIRED 0.00 SEC OF CPU TIME
1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J.
Werner, P.J. Knowles, 1987
******************************
*** Spin-orbit calculation ***
******************************
Spin-orbit matrix elements
==========================
Wavefunction restored from record 4022.1 Symmetry=2 S=1.0 NSTATE=3
Wavefunction restored from record 4032.1 Symmetry=3 S=1.0 NSTATE=3
>>> Hamiltonian transformed to symmetry adapted basis <<<
Eigenvalues of the spin-orbit matrix
....................................
Nr Sym E E-E0 E-E0 E-E(1) E-E(1) E-E(1)
(au) (au) (cm-1) (au) (cm-1) (eV)
1 2 -3846.51936575 0.00000000 0.00 0.00083261 182.74 0.0227
2 2 -3846.37777424 0.14159151 31075.74 0.14242412 31258.48 3.8756
3 2 -3846.33786198 0.18150377 39835.47 0.18233638 40018.21 4.9616
4 3 -3846.51911477 0.00025098 55.08 0.00108359 237.82 0.0295
5 3 -3846.37762384 0.14174191 31108.75 0.14257452 31291.49 3.8797
6 3 -3846.33781444 0.18155131 39845.91 0.18238392 40028.64 4.9629
7 5 -3846.52019836 -0.00083261 -182.74 0.00000000 0.00 0.0000
8 5 -3846.51828220 0.00108355 237.81 0.00191616 420.55 0.0521
9 5 -3846.37876456 0.14060119 30858.40 0.14143380 31041.13 3.8486
10 5 -3846.37663359 0.14273216 31326.09 0.14356477 31508.83 3.9066
11 5 -3846.33830212 0.18106363 39738.87 0.18189624 39921.61 4.9497
12 5 -3846.33737419 0.18199157 39942.53 0.18282417 40125.27 4.9749
13 8 -3846.52019836 -0.00083261 -182.74 0.00000000 0.00 0.0000
14 8 -3846.51828220 0.00108355 237.81 0.00191616 420.55 0.0521
15 8 -3846.37876456 0.14060119 30858.40 0.14143380 31041.13 3.8486
16 8 -3846.37663359 0.14273216 31326.09 0.14356477 31508.83 3.9066
17 8 -3846.33830212 0.18106363 39738.87 0.18189624 39921.61 4.9497
18 8 -3846.33737419 0.18199157 39942.53 0.18282417 40125.27 4.9749
E0 = -3846.51936575 is the energy of the lowest zeroth-order state
E1 = -3846.52019836 is the energy of the lowest SO-state
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