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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