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<DIV><FONT face=Arial size=2>I am having some trouble interpreting the output of
my spin orbit calculation. I am trying to calculate the energies of the
<SPAN
style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"><SUP>3</SUP></SPAN><SPAN
style="FONT-SIZE: 12pt; FONT-FAMILY: Symbol; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA; mso-ascii-font-family: 'Times New Roman'; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 'Times New Roman'; mso-char-type: symbol; mso-symbol-font-family: Symbol"><SPAN
style="mso-char-type: symbol; mso-symbol-font-family: Symbol">P</SPAN></SPAN><SUB><SPAN
style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">u</SPAN></SUB>
states in a diatomic (symmetries 2 and 3 in MOLPRO) i.e. </FONT></DIV>
<DIV><SPAN
style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">0<SUB>u</SUB><SUP><SPAN
style="mso-text-raise: 3.0pt; mso-font-kerning: 18.0pt">-
</SPAN></SUP>0<SUB>u</SUB><SUP><SPAN
style="mso-text-raise: 3.0pt; mso-font-kerning: 18.0pt">+ </SPAN></SUP><SPAN
style="mso-font-kerning: 18.0pt">1<SUB>u </SUB>and
2<SUB>u</SUB></SPAN></SPAN></DIV>
<DIV><FONT face=Arial size=2>I have included the relevant section of my input
below:</FONT> </DIV>
<DIV><FONT face=Arial size=2><FONT face=Arial size=2></FONT></FONT> </DIV>
<DIV><FONT face=Arial size=2><FONT face="Times New Roman"
size=3> hf;multi;occ,10,4,4,1,9,4,4,1;wf,62,2,2;state,3;<BR>
multi;occ,10,4,4,1,9,4,4,1;wf,62,3,2;state,3;<BR>
ci;wf,62,2,2;save,4022.1;state,3;maxiter,30;<BR>
ci;wf,62,3,2;save,4032.1;state,3;maxiter,30;<BR>
lsint;<BR> <BR>
ci;hlsmat,ls,4022.1,4032.1</FONT></FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>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 <SPAN
style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"><SUP>3</SUP></SPAN><SPAN
style="FONT-SIZE: 12pt; FONT-FAMILY: Symbol; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA; mso-ascii-font-family: 'Times New Roman'; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 'Times New Roman'; mso-char-type: symbol; mso-symbol-font-family: Symbol"><SPAN
style="mso-char-type: symbol; mso-symbol-font-family: Symbol">P</SPAN></SPAN><SUB><SPAN
style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">u</SPAN></SUB>
state. How do I find the other values?</FONT></DIV>
<DIV><FONT face=Arial size=2>Also, I don't understand the symmetry labels 5 and
8 in the lower part of the output table.</FONT></DIV>
<DIV><FONT face=Arial size=2>Any help with this would be greatly
appreciated.</DIV>
<DIV><BR><FONT face="Times New Roman" size=3>PROGRAM * LS (Author: P. Palmieri,
1989)<BR><BR><BR> SPECIFIED COMPONENTS
: X
Y Z<BR> SYMMETRIES OF SO OPERATORS:
7 6 4<BR><BR>12718082 TWO-ELECTRON
SPIN-ORBIT INTEGRALS FOR X COMPONENT WRITTEN OUT IN 1553 BLOCKS ON
RECORD 1291.4<BR><BR> SYMMETRY ADAPTED ONE-ELECTRON
SPIN-ORBIT INTEGRALS FOR X COMPONENT WRITTEN ON
RECORD 1700.1<BR> SYMMETRY ADAPTED TWO-ELECTRON
SPIN-ORBIT INTEGRALS FOR X COMPONENT WRITTEN ON
RECORD 1301.1<BR><BR>12718082 TWO-ELECTRON SPIN-ORBIT
INTEGRALS FOR Y COMPONENT WRITTEN OUT IN 1553 BLOCKS ON
RECORD 1292.4<BR><BR> SYMMETRY ADAPTED ONE-ELECTRON
SPIN-ORBIT INTEGRALS FOR Y COMPONENT WRITTEN ON
RECORD 1700.1<BR> SYMMETRY ADAPTED TWO-ELECTRON
SPIN-ORBIT INTEGRALS FOR Y COMPONENT WRITTEN ON
RECORD 1302.1<BR><BR>11136214 TWO-ELECTRON SPIN-ORBIT
INTEGRALS FOR Z COMPONENT WRITTEN OUT IN 1360 BLOCKS ON
RECORD 1293.4<BR><BR> SYMMETRY ADAPTED ONE-ELECTRON
SPIN-ORBIT INTEGRALS FOR Z COMPONENT WRITTEN ON
RECORD 1700.1<BR> SYMMETRY ADAPTED TWO-ELECTRON
SPIN-ORBIT INTEGRALS FOR Z COMPONENT WRITTEN ON
RECORD 1303.1<BR><BR>EVALUATION OF ONE-ELECTRON SPIN-ORBIT
INTEGRALS
REQUIRED
4.50 SEC OF CPU TIME<BR> EVALUATION OF TWO-ELECTRON SPIN-ORBIT
INTEGRALS
REQUIRED
248.92 SEC OF CPU TIME<BR> SORTING OF TWO-ELECTRON SPIN-ORBIT
INTEGRALS
REQUIRED
179.57 SEC OF CPU TIME<BR> TRANSFORMATION OF SPIN-ORBIT INTEGRALS TO
SYMMETRY AO-BASIS REQUIRED 0.00 SEC OF CPU
TIME<BR><BR><BR>1PROGRAM * CI (Multireference internally contracted
CI) Authors: H.-J. <BR>Werner, P.J. Knowles,
1987<BR><BR><BR> ******************************<BR> ***
Spin-orbit calculation ***<BR>
******************************<BR><BR><BR> Spin-orbit matrix
elements<BR> ==========================<BR><BR> Wavefunction
restored from record 4022.1 Symmetry=2 S=1.0
NSTATE=3<BR> Wavefunction restored from record 4032.1
Symmetry=3 S=1.0 NSTATE=3<BR><BR> >>> Hamiltonian
transformed to symmetry adapted basis <<<<BR><BR><BR> Eigenvalues
of the spin-orbit
matrix<BR> ....................................<BR></FONT></DIV>
<DIV><FONT face="Times New Roman" size=3>Nr
Sym E
E-E0
E-E0 E-E(1)
E-E(1) E-E(1)</FONT></DIV>
<DIV><FONT face="Times New Roman" size=3>
(au)
(au)
(cm-1) (au)
(cm-1)
(eV)</FONT></DIV>
<DIV><FONT face="Times New Roman" size=3>1
2 -3846.51936575
0.00000000
0.00
0.00083261 182.74
0.0227<BR>2 2
-3846.37777424 0.14159151
31075.74 0.14242412
31258.48 3.8756</FONT></DIV>
<DIV><FONT face="Times New Roman" size=3>3
2 -3846.33786198
0.18150377 39835.47
0.18233638 40018.21
4.9616</FONT></DIV>
<DIV><FONT face="Times New Roman" size=3><BR>4
3 -3846.51911477
0.00025098
55.08
0.00108359 237.82
0.0295<BR>5 3
-3846.37762384 0.14174191
31108.75 0.14257452
31291.49 3.8797</FONT></DIV>
<DIV><FONT face="Times New Roman" size=3>6
3 -3846.33781444
0.18155131 39845.91
0.18238392 40028.64
4.9629</FONT></DIV>
<DIV><FONT face="Times New Roman" size=3><BR>7
5 -3846.52019836
-0.00083261 -182.74
0.00000000
0.00 0.0000<BR>8
5 -3846.51828220
0.00108355 237.81
<STRONG>0.00191616</STRONG>
420.55 0.0521<BR>9
5 -3846.37876456
0.14060119 30858.40
0.14143380 31041.13
3.8486</FONT></DIV>
<DIV><FONT face="Times New Roman" size=3>10 5
-3846.37663359 0.14273216
31326.09 0.14356477
31508.83
3.9066<BR>11 5
-3846.33830212 0.18106363
39738.87 0.18189624
39921.61
4.9497<BR>12 5
-3846.33737419 0.18199157
39942.53 0.18282417
40125.27 4.9749</FONT></DIV>
<DIV><FONT face="Times New Roman"
size=3><BR>13 8
-3846.52019836 -0.00083261
-182.74
0.00000000
0.00 </FONT><FONT
face="Times New Roman" size=3>0.0000<BR>14 8
-3846.51828220
0.00108355 237.81
<STRONG>0.00191616</STRONG>
420.55 0.0521</FONT></DIV>
<DIV><FONT face="Times New Roman" size=3>15 8
-3846.37876456 0.14060119
30858.40 0.14143380
31041.13 3.8486<BR>16
8 -3846.37663359
0.14273216 31326.09
0.14356477 31508.83
3.9066</FONT></DIV>
<DIV><FONT face="Times New Roman" size=3>17 8
-3846.33830212 0.18106363
39738.87 0.18189624
39921.61 4.9497<BR>18
8 -3846.33737419
0.18199157 39942.53
0.18282417 40125.27
4.9749<BR><BR> E0 = -3846.51936575 is the energy of the lowest
zeroth-order state<BR> E1 = -3846.52019836 is the energy of the
lowest SO-state</FONT><BR></DIV></FONT></BODY></HTML>