David Shobe
avidshobe@yahoo.com
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
12 5 0.00000000E+00 0.00000000E+00-3.04850083E-03 0.00000000E+00 0.00000000E+00
12 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.07309897E-03 0.00000000E+00
12 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.83710395E-03
12 8 0.00000000E+00 1.18400502E-02 0.00000000E+00 5.29503111E-03 0.00000000E+00
12 9 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.50258042E-02 0.00000000E+00
12 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.54680854E-03
12 11 0.00000000E+00 0.00000000E+00 7.71776511E-03 0.00000000E+00 0.00000000E+00
12 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.49052240E-03
13 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 2-1.46374282E-02 0.00000000E+00 0.00000000E+00 9.01973362E-01 0.00000000E+00
13 3 0.00000000E+00 3.57610282E-03 0.00000000E+00 0.00000000E+00 1.00769252E-01
13 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 5 0.00000000E+00-3.04850083E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 6 0.00000000E+00 0.00000000E+00 2.07309897E-03 0.00000000E+00 0.00000000E+00
13 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.83710395E-03 0.00000000E+00
13 8 1.18400502E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 9 5.29503111E-03 0.00000000E+00-1.50258042E-02 0.00000000E+00 0.00000000E+00
13 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.54680854E-03 0.00000000E+00
13 11 0.00000000E+00 7.71776511E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 12 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.49052240E-03 0.00000000E+00
14 1-1.61587594E-01-7.82873853E-02 3.51666354E+00-1.64849534E-01-9.01252901E+00
14 2 0.00000000E+00 0.00000000E+00-5.53111217E-03 0.00000000E+00 0.00000000E+00
14 3 8.97035066E-02 0.00000000E+00 0.00000000E+00 5.35021029E-03 0.00000000E+00
14 4 0.00000000E+00 3.96024182E-02 4.39555510E-02 4.39555510E-02 5.80001658E-02
14 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.14551133E-01 4.14551133E-01
14 6 3.94841758E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.63545333E+00
14 7 2.63545333E+00 2.66053749E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
14 8 0.00000000E+00 0.00000000E+00-8.40520018E-03 0.00000000E+00 2.79014243E-03
14 9 0.00000000E+00 2.79014243E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
14 10-1.33823123E-03-7.28329725E-02-1.26359775E-05 0.00000000E+00 0.00000000E+00
14 11-3.79669276E-03 0.00000000E+00 0.00000000E+00-2.05703039E-02 5.95167390E-03
14 12 5.95167390E-03 4.88458572E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
15 1-1.62996153E-02 8.36186764E-02 4.14254456E-01 3.81685134E-01-2.77417097E+00
15 2 0.00000000E+00 0.00000000E+00 1.04882502E-01 0.00000000E+00 0.00000000E+00
15 3-1.73419329E-02 0.00000000E+00 0.00000000E+00-1.03814008E-01 0.00000000E+00
15 4 0.00000000E+00-1.53677372E+00 6.93379746E-02 6.93379746E-02-1.26554873E-01
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$END