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Is this spin-orbit calc on SnH legit?

David Shobe
avidshobe@yahoo.com


Dear all--

Given Alex's correction to my spin-orbit coupling calculation on Sn atom, I attempted to do a similar calculation on SnH.  I got a normal termination of Firefly, but are the results correct?  I'm particularly concerned about the Zeff parameter, which was determined for atomic tin only.  Maybe it doesn't matter much with a hydride, but if we have two or more heavy atoms as in TeBr, what Zeff should I use?

Regards, and thanks for your help past and future,
--David Shobe

Here is my input file:
$CONTRL SCFTYP=NONE CITYP=GUGA RUNTYP=SPINORBT MULT=2 ECP=READ $END
$SYSTEM TIMLIM=60 MEMORY=1000000 $END
$TRANST
   NUMVEC=1 NUMCI=1 NFZC=11 NOCC=13
   IROOTS(1)=2 NSTATE(1)=2 ZEFF(1)=5500. CASTRF=.T.
$END
$CIDRT1 GROUP=C1 FORS=.T. NFZC=11 NALP=1 NVAL=1 $END
$DATA
Tin hydride diatomic, spin-orbit using ROHF/cc-pVTZ-pp orbitals
Cnv 4

Sn  50.  0.0000000000   0.0000000000  -0.0384906767
S   9
 1   3672.4000000              0.0001170        
 2    558.1430000              0.0006870        
 3    114.0890000              0.0021300        
 4     31.4006000             -0.0376690        
 5     19.6318000              0.1591490        
 6      6.7720500             -0.6517540        
 7      1.8335100              0.8376920        
 8      0.8777150              0.4884260        
 9      0.0517570              0.0018720        
S   9
 1   3672.4000000              0.0000430        
 2    558.1430000              0.0003070        
 3    114.0890000              0.0004960        
 4     31.4006000             -0.0091050        
 5     19.6318000              0.0498980        
 6      6.7720500             -0.2498540        
 7      1.8335100              0.4440970        
 8      0.8777150              0.3520250        
 9      0.0517570             -0.1655790        
S   1
 1      0.2373960              1.0000000        
S   1
 1      0.1120680              1.0000000        
S   1
 1      0.0638000              1.0000000        
P   9
 1    216.9700000              0.0002260        
 2     20.9102000              0.0229170        
 3      8.7961100             -0.1971460        
 4      2.5673700              0.4679170        
 5      1.3145100              0.4960430        
 6      0.6535910              0.1766100        
 7      0.2721500              0.0128500        
 8      0.1107360              0.0001190        
 9      0.0440340              0.0001730        
P   9
 1    216.9700000             -0.0000810        
 2     20.9102000             -0.0054570        
 3      8.7961100              0.0530050        
 4      2.5673700             -0.1546650        
 5      1.3145100             -0.1589400        
 6      0.6535910             -0.0497030        
 7      0.2721500              0.3271270        
 8      0.1107360              0.5670890        
 9      0.0440340              0.2642970        
P   1
 1      0.3451000              1.0000000        
P   1
 1      0.0568000              1.0000000        
D   7
 1    130.2430000              0.0003190        
 2     36.7762000              0.0026780        
 3     14.6321000             -0.0101090        
 4      4.6969500              0.1197680        
 5      2.5307800              0.3226000        
 6      1.3017400              0.3842380        
 7      0.6465750              0.2653580        
D   1
 1      0.3023160              1.0000000        
D   1
 1      0.1160000              1.0000000        
F   1
 1      0.2822000              1.0000000        

H  1. 0.0000000000   0.0000000000   1.7484906767  
S   3
 1     33.8700000              0.0060680        
 2      5.0950000              0.0453080        
 3      1.1590000              0.2028220        
S   1
 1      0.3258000              1.0000000        
S   1
 1      0.1027000              1.0000000        
P   1
 1      1.4070000              1.0000000        
P   1
 1      0.3880000              1.0000000        
D   1
 1      1.0570000              1.0000000        

$END
$ECP
 SN-ECP GEN     28     4
 1      ----- g-ul potential     -----
     0.0000000        2      1.0000000        
 2      ----- s-ul potential     -----
   279.9886820        2     17.4204140        
    62.3778100        2      7.6311550        
 4      ----- p-ul potential     -----
    66.1625230        2     16.1310240        
   132.1743960        2     15.6280770        
    16.3394170        2      7.3256080        
    32.4889590        2      6.9425190        
 4      ----- d-ul potential     -----
    36.3874410        2     15.5149760        
    54.5078410        2     15.1881600        
     8.6968230        2      5.4560240        
    12.8402080        2      5.3631050        
 2      ----- f-ul potential     -----
   -12.5763330        2     12.2823480        
   -16.5959440        2     12.2721500    
 H-ECP NONE    
$END
! orbital vectors taken from SnH_ro.pun.txt
$VEC1
1  1 9.84452971E-01 3.36711135E-03 3.00872298E-02-2.68775182E-02-8.52980961E-03
1  2 0.00000000E+00 0.00000000E+00 6.10206305E-03 0.00000000E+00 0.00000000E+00
1  3 3.54931425E-03 0.00000000E+00 0.00000000E+00-3.52310185E-04 0.00000000E+00
1  4 0.00000000E+00-1.85886780E-03 2.25252947E-03 2.25252947E-03 7.54683837E-04
1  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.48311503E-03 3.48311503E-03
1  6 3.02216051E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.46051627E-03
1  7 6.46051627E-03 6.45564241E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
1  8 0.00000000E+00 0.00000000E+00-1.67715585E-03 0.00000000E+00-4.57681635E-04
1  9 0.00000000E+00-4.57681635E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00
1 10 9.06057120E-05 5.01464864E-04 7.67544687E-05 0.00000000E+00 0.00000000E+00
1 11-3.96691163E-05 0.00000000E+00 0.00000000E+00-3.64284458E-04-1.30370495E-05
1 12-1.30370495E-05 1.13634958E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00
2  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2  2 0.00000000E+00 1.00030180E+00 0.00000000E+00 0.00000000E+00 2.69962585E-03
2  3 0.00000000E+00 0.00000000E+00 2.87829532E-04 0.00000000E+00 0.00000000E+00
2  4-1.50265259E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2  5 0.00000000E+00 0.00000000E+00 3.29120753E-03 0.00000000E+00 0.00000000E+00
2  6 0.00000000E+00 0.00000000E+00 0.00000000E+00-8.26221408E-06 0.00000000E+00
2  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.00672918E-04
2  8 0.00000000E+00-9.22004130E-04 0.00000000E+00-4.12332778E-04 0.00000000E+00
2  9 0.00000000E+00 0.00000000E+00 0.00000000E+00-9.27483346E-04 0.00000000E+00
2 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.87305066E-05
2 11 0.00000000E+00 0.00000000E+00 2.59600604E-04 0.00000000E+00 0.00000000E+00
2 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-9.71844304E-05
3  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3  2 1.00030180E+00 0.00000000E+00 0.00000000E+00 2.69962585E-03 0.00000000E+00
3  3 0.00000000E+00 2.87829532E-04 0.00000000E+00 0.00000000E+00-1.50265259E-03
3  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3  5 0.00000000E+00 3.29120753E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
3  6 0.00000000E+00 0.00000000E+00-8.26221408E-06 0.00000000E+00 0.00000000E+00
3  7 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.00672918E-04 0.00000000E+00
3  8-9.22004130E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3  9-4.12332778E-04 0.00000000E+00-9.27483346E-04 0.00000000E+00 0.00000000E+00
3 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.87305066E-05 0.00000000E+00
3 11 0.00000000E+00 2.59600604E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00
3 12 0.00000000E+00 0.00000000E+00 0.00000000E+00-9.71844304E-05 0.00000000E+00
4  1 5.89075779E-03 3.05252346E-03-4.70626979E-04-4.30908274E-03 3.60852142E-05
4  2 0.00000000E+00 0.00000000E+00-9.98905998E-01 0.00000000E+00 0.00000000E+00
4  3 7.83490846E-03 0.00000000E+00 0.00000000E+00 2.12837865E-04 0.00000000E+00
4  4 0.00000000E+00-3.68660650E-03 1.33968967E-03 1.33968967E-03-5.81770162E-03
4  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00424328E-03 1.00424328E-03
4  6 3.35635198E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.55357828E-04
4  7 9.55357828E-04 1.50972231E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
4  8 0.00000000E+00 0.00000000E+00-8.95704749E-04 0.00000000E+00-1.40962843E-03
4  9 0.00000000E+00-1.40962843E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 10-5.61611318E-04-1.94242345E-03-1.59640124E-04 0.00000000E+00 0.00000000E+00
4 11 3.40657526E-04 0.00000000E+00 0.00000000E+00 8.92355599E-04 1.14724769E-04
4 12 1.14724769E-04-2.26583297E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00
5  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
5  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
5  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
5  4 0.00000000E+00 0.00000000E+00 8.26011296E-01-8.26011296E-01 0.00000000E+00
5  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.84492053E-02-7.84492053E-02
5  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.38730638E-03
5  7-5.38730638E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
5  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.41950566E-03
5  9 0.00000000E+00-1.41950566E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
5 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
5 11 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.25279586E-06
5 12-5.25279586E-06 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6  5 9.53795688E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6  6 0.00000000E+00 9.05853396E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
6  7 0.00000000E+00 0.00000000E+00 6.22072555E-03 0.00000000E+00 0.00000000E+00
6  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6  9 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.63910390E-03
6 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 11 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 12 0.00000000E+00 0.00000000E+00 6.06539914E-06 0.00000000E+00 0.00000000E+00
7  1-1.48497576E-03 1.89263569E-03-8.34129806E-03 6.37520480E-03 4.94718279E-03
7  2 0.00000000E+00 0.00000000E+00-5.24369097E-03 0.00000000E+00 0.00000000E+00
7  3-1.15894678E-03 0.00000000E+00 0.00000000E+00-1.00588245E-03 0.00000000E+00
7  4 0.00000000E+00 1.09677971E-03-4.75190543E-01-4.75190543E-01 9.49117935E-01
7  5 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.25397195E-02-4.25397195E-02
7  6 9.51830836E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.92367953E-03
7  7-4.92367953E-03 1.00731012E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
7  8 0.00000000E+00 0.00000000E+00 5.37590648E-03 0.00000000E+00-2.37967542E-03
7  9 0.00000000E+00-2.37967542E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
7 10 1.36827567E-02 1.27065351E-02 5.66911699E-05 0.00000000E+00 0.00000000E+00
7 11-2.28310825E-03 0.00000000E+00 0.00000000E+00-1.17628875E-03-8.75372660E-05
7 12-8.75372660E-05 1.03070015E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
8  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
8  2 2.67687299E-03 0.00000000E+00 0.00000000E+00-7.84962026E-03 0.00000000E+00
8  3 0.00000000E+00-1.24534147E-03 0.00000000E+00 0.00000000E+00 4.37327179E-03
8  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
8  5 0.00000000E+00-9.53745005E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
8  6 0.00000000E+00 0.00000000E+00-8.99017163E-02 0.00000000E+00 0.00000000E+00
8  7 0.00000000E+00 0.00000000E+00 0.00000000E+00-7.75432572E-03 0.00000000E+00
8  8 4.60565033E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
8  9 2.05970928E-03 0.00000000E+00-1.30883823E-03 0.00000000E+00 0.00000000E+00
8 10 0.00000000E+00 0.00000000E+00 0.00000000E+00-8.12047314E-04 0.00000000E+00
8 11 0.00000000E+00-6.40510465E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00
8 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.92532649E-04 0.00000000E+00
9  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9  2 0.00000000E+00 2.67687299E-03 0.00000000E+00 0.00000000E+00-7.84962026E-03
9  3 0.00000000E+00 0.00000000E+00-1.24534147E-03 0.00000000E+00 0.00000000E+00
9  4 4.37327179E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9  5 0.00000000E+00 0.00000000E+00-9.53745005E-01 0.00000000E+00 0.00000000E+00
9  6 0.00000000E+00 0.00000000E+00 0.00000000E+00-8.99017163E-02 0.00000000E+00
9  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-7.75432572E-03
9  8 0.00000000E+00 4.60565033E-03 0.00000000E+00 2.05970928E-03 0.00000000E+00
9  9 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.30883823E-03 0.00000000E+00
9 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-8.12047314E-04
9 11 0.00000000E+00 0.00000000E+00-6.40510465E-04 0.00000000E+00 0.00000000E+00
9 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.92532649E-04
10  1 1.26735308E-02 4.78008755E-01-4.15939566E-01-3.96212961E-01 1.14720562E-01
10  2 0.00000000E+00 0.00000000E+00 2.71253880E-02 0.00000000E+00 0.00000000E+00
10  3-2.15120967E-01 0.00000000E+00 0.00000000E+00-1.16801175E-02 0.00000000E+00
10  4 0.00000000E+00 8.00646580E-02-4.13651363E-02-4.13651363E-02 7.62729761E-02
10  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.92657534E-03 1.92657534E-03
10  6-2.29110011E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.06730425E-02
10  7-1.06730425E-02-3.62967133E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
10  8 0.00000000E+00 0.00000000E+00-6.76627338E-03 0.00000000E+00 1.09692169E-02
10  9 0.00000000E+00 1.09692169E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
10 10-1.22355271E-01-2.26505401E-01-1.40122598E-01 0.00000000E+00 0.00000000E+00
10 11 5.52770154E-03 0.00000000E+00 0.00000000E+00 2.29092270E-02 1.95941975E-03
10 12 1.95941975E-03-2.28911727E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
11  1 3.41936739E-03-3.72836530E-01 3.01543921E-01 3.38866950E-01 1.18180005E-01
11  2 0.00000000E+00 0.00000000E+00 2.22673613E-02 0.00000000E+00 0.00000000E+00
11  3-6.26962399E-01 0.00000000E+00 0.00000000E+00-9.46426450E-03 0.00000000E+00
11  4 0.00000000E+00 1.36447466E-01-3.50273942E-02-3.50273942E-02 7.71324449E-02
11  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.60728931E-02 1.60728931E-02
11  6-2.66803682E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.85690547E-02
11  7 1.85690547E-02-4.68284102E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
11  8 0.00000000E+00 0.00000000E+00-3.90061325E-03 0.00000000E+00 1.49582414E-02
11  9 0.00000000E+00 1.49582414E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
11 10-1.18934059E-01-2.17118389E-01-2.34930483E-01 0.00000000E+00 0.00000000E+00
11 11 1.87454237E-03 0.00000000E+00 0.00000000E+00 1.23527177E-02 4.08271514E-04
11 12 4.08271514E-04-1.88766152E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
12  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
12  2 0.00000000E+00-1.46374282E-02 0.00000000E+00 0.00000000E+00 9.01973362E-01
12  3 0.00000000E+00 0.00000000E+00 3.57610282E-03 0.00000000E+00 0.00000000E+00
12  4 1.00769252E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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59 12-1.60530434E-03 9.89437035E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
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60  9 0.00000000E+00-9.93212967E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00
60 10-8.62687713E-03 2.87868147E-02 2.11445601E-03 0.00000000E+00 0.00000000E+00
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60 12-7.72570082E-03 1.29163394E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
$END


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