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# Q=3., MEFIT, WB, Ref 17.
# b ecp-2-mwb
# CAUTION - CHANGED BY MM on Jun 1 2022
*
5
ncore = 2 lmax = 3
f
0.00000000 2 1.00000000
s-f
23.99296000 2 4.50610000
p-f
-1.30000000 2 5.60000000
d-f
-0.00300000 2 0.08000000
*
# Q=4., MEFIT, WB, Ref 17.
# c ecp-2-mwb
*
6
ncore = 2 lmax = 3
f
0.00000000 2 1.00000000
s-f
33.12163800 2 6.40105200
p-f
-1.98625700 2 7.30774700
d-f
-9.45431800 2 5.96179600
*
# Q=5., MEFIT, WB, Ref 17.
# n ecp-2-mwb
*
7
ncore = 2 lmax = 3
f
0.00000000 2 1.00000000
s-f
38.53383100 2 7.97723200
p-f
-2.55081000 2 10.18385400
d-f
-2.99554500 2 11.55994700
*
# Q=6., MEFIT, WB, Ref 17.
# A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, Mol. Phys. 80, 1431 (1993).
# o ecp-2-mwb
*
8
ncore = 2 lmax = 3
f
0.00000000 2 1.00000000
s-f
50.77106900 2 10.44567000
p-f
-4.90355100 2 18.04517400
d-f
-3.31212400 2 8.16479800
*
# Q=7., MEFIT, WB, Ref 17; CPP: alpha=0.0016;delta=6.5859;ncut=1.
# [17] A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, Mol. Phys. 80, 1431 (1993).
# f ecp-2-mwb
*
9
ncore = 2 lmax = 3
f
0.000000 2 1.000000
s-f
102.597952 2 22.350400
19.049663 2 11.175200
p-f
-15.143960 2 26.476800
2.802921 2 13.238400
*
# ne Q=8., MEFIT, WB, Ref 22. A. Nicklass, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 102, 8942 (1995).
# ne ecp-2-mwb
*
10
ncore = 2 lmax = 3
f
0.00000000 2 1.000000
s-f
112.52543566 2 31.860162
28.30083454 2 12.362219
p-f
-11.12658543 2 21.508034
3.38754919 2 12.910447
d-f
-0.18408921 2 0.850385
*
# na CRENBL
*
11
ncore = 2 lmax = 1
p
-0.00010200 2 1.60680000
-1.71544300 2 22.52309990
-1.36191100 1 76.23649979
s-p
-14.53866100 2 2.47830001
31.91120791 2 3.09900001
-32.32224607 2 3.94710001
3.14094701 1 8.21659994
1.87765500 0 1.50080000
*
# mg CRENBL
*
12
ncore = 2 lmax = 1
p
-0.00005300 2 1.13200000
-1.93249400 2 27.30570006
-1.39384700 1 93.30560017
s-p
-15.62671006 2 2.95159999
33.53119421 2 3.73249999
-36.07307196 2 4.81180000
3.12963399 1 9.91949999
1.93843301 0 1.81850000
*
# Q=3., MEFIT, WB, Ref 17.
# al ecp-10-mwb
*
13
ncore = 10 lmax = 3
f
0.00000000 2 1.00000000
s-f
20.40981300 2 2.19822500
p-f
8.98049500 2 1.60139500
d-f
-1.97041100 2 1.49902600
*
# Q=4., MEFIT, WB, Ref 17.
# si ecp-10-mwb
*
14
ncore = 10 lmax = 3
f
0.00000000 2 1.00000000
s-f
26.62331865 2 2.71362197
p-f
10.92995391 2 1.96687987
d-f
-4.66941200 2 2.71001600
*
# Q=5., MEFIT, WB, Ref 17.
# p ecp-10-mwb
*
15
ncore = 10 lmax = 3
f
0.00000000 2 1.00000000
s-f
26.53226131 2 2.94055986
p-f
11.49721021 2 2.22771255
d-f
-16.77278000 2 5.66170600
*
# Q=6., MEFIT, WB, Ref 17.
# s ECP10MWB
*
16
ncore = 10 lmax = 3
f
0.00000000 2 1.00000000
s-f
37.97481900 2 3.74389164
p-f
18.79052931 2 3.08608744
d-f
-7.83796400 2 4.86241400
*
# Q=7., MEFIT, WB, Ref 17; CPP: alpha=0.0509;delta=2.5926;ncut=1.
# cl ecp-10-mwb
*
17
ncore = 10 lmax = 3
f
0. 2 1.
s-f
33.13663196 2 6.3943
16.27072783 2 3.1971
p-f
24.41699269 2 5.6207
7.68304978 2 2.8103
d-f
-8.58764865 2 5.3381
*
# ar ecp-10-mwb
# Q=8., MEFIT, WB, Ref 22.
# [22] A. Nicklass, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 102, 8942 (1995).
*
18
ncore = 10 lmax = 4
g
0.00000000 2 1.000000
s-g
68.66778801 2 10.261721
24.04276629 2 3.952725
p-g
27.73076331 2 5.392714
4.04545904 2 2.699967
d-g
-8.13747696 2 8.086235
-1.66452808 2 4.016632
f-g
-3.40009845 2 5.208459
*
# k CRENBL
*
19
ncore = 10 lmax = 2
d
-1.96356797 2 4.99889994
-15.53031635 2 14.58220005
-38.57669830 2 44.89559937
-7.30101395 1 141.48350525
s-d
33.92499542 2 2.41030002
-117.52191162 2 2.77449989
108.25654602 2 3.33690000
5.80375385 1 2.22169995
3.21023202 0 12.19449997
p-d
-69.97570801 2 3.15459990
178.15260315 2 4.03189993
-136.11946106 2 5.16720009
4.43228197 1 11.33360004
4.74835920 0 1.74329996
*
# ca CRENBL
*
20
ncore = 10 lmax = 2
d
-2.26729298 2 5.92140007
-17.17546654 2 17.20369911
-42.60916519 2 53.37039948
-7.46766806 1 169.98489380
s-d
29.85718918 2 2.68330002
-117.43736267 2 3.08299994
102.65641785 2 3.70659995
10.56573391 1 2.47650003
3.14651394 0 13.28890038
p-d
-77.17020416 2 3.47429991
180.64172363 2 4.38199997
-125.80883789 2 5.66209984
5.88094378 1 2.20009995
4.76948595 0 6.12169981
*
# relativistic Sc-ECP(MEFIT,R), Q=11
# M. Dolg, U. Wedig, H. Stoll, H. Preuss,
# J. Chem. Phys. 86, 866 (1987)
*
21
ncore = 10 lmax = 3
f
0.00000000 2 1.00000000
s-f
138.53815200 2 11.50000000
14.83404210 2 5.18400000
p-f
82.45861400 2 10.93000000
8.56520569 2 4.58100000
d-f
-16.12986210 2 13.47000000
-0.53469012 2 4.37500000
*
# ti ecp-10-mdf
# relativistic Ti-ECP(MEFIT,R), Q=12.
# M. Dolg, U. Wedig, H. Stoll, H. Preuss,
# J. Chem. Phys. 86, 866 (1987)
*
22
ncore = 10 lmax = 3
f
0.00000000 2 1.00000000
s-f
158.24159300 2 13.01000000
17.51182390 2 5.86200000
p-f
95.23512680 2 12.46000000
10.04785600 2 5.21700000
d-f
-17.56886120 2 15.35000000
-0.58725612 2 4.98000000
*
# v ecp-10-mdf
# relativistic V-ECP(MEFIT,R), Q=13.
# M. Dolg, U. Wedig, H. Stoll, H. Preuss,
# J. Chem. Phys. 86, 866 (1987)
*
23
ncore = 10 lmax = 3
f
0.00000000 2 1.00000000
s-f
178.44797100 2 14.49000000
19.83137520 2 6.52400000
p-f
109.52976300 2 14.30000000
12.57030950 2 6.02100000
d-f
-19.21965700 2 17.48000000
-0.64277474 2 5.70900000
*
# cr ecp-10-mdf
# relativistic Cr-ECP(MEFIT,R), Q=14.
# M. Dolg, U. Wedig, H. Stoll, H. Preuss,
# J. Chem. Phys. 86, 866 (1987)
*
24
ncore = 10 lmax = 3
f
0.00000000 2 1.00000000
s-f
201.57888700 2 16.39000000
24.20574090 2 7.40200000
p-f
125.02277400 2 16.45000000
16.47906550 2 6.96200000
d-f
-20.82742110 2 19.93000000
-0.83436781 2 6.59800000
*
# mn ecp-10-mdf
# relativistic Mn-ECP(MEFIT,R), Q=15.
# M. Dolg, U. Wedig, H. Stoll, H. Preuss,
# J. Chem. Phys. 86, 866 (1987)
*
25
ncore = 10 lmax = 3
f
0.00000000 2 1.00000000
s-f
226.43090200 2 18.52000000
30.35907230 2 8.37300000
p-f
142.15470500 2 18.92000000
21.53650930 2 8.01700000
d-f
-22.56811870 2 22.72000000
-1.20581020 2 7.64000000
*
# fe ecp-10-mdf
# relativistic Fe-ECP(MEFIT,R), Q=16.
# M. Dolg, U. Wedig, H. Stoll, H. Preuss,
# J. Chem. Phys. 86, 866 (1987)
*
26
ncore = 10 lmax = 3
f
0.00000000 2 1.00000000
s-f
253.74958800 2 20.93000000
37.92284500 2 9.44500000
p-f
161.03681200 2 21.76000000
27.65129800 2 9.17800000
d-f
-24.43127600 2 25.90000000
-1.43425100 2 8.83500000
*
# co ecp-10-mdf
# relativistic Co-ECP(MEFIT,R), Q=17.
# M. Dolg, U. Wedig, H. Stoll, H. Preuss,
# J. Chem. Phys. 86, 866 (1987)
*
27
ncore = 10 lmax = 3
f
0.00000000 2 1.00000000
s-f
283.96056600 2 23.66000000
47.15684590 2 10.61000000
p-f
182.21223600 2 25.04000000
35.23335150 2 10.44000000
d-f
-26.47533270 2 29.54000000
-1.82578723 2 10.18000000
*
# ni ecp-10-mdf
# relativistic Ni-ECP(MEFIT,R), Q=18.
# M. Dolg, U. Wedig, H. Stoll, H. Preuss,
# J. Chem. Phys. 86, 866 (1987)
*
28
ncore = 10 lmax = 3
f
0.00000000 2 1.00000000
s-f
317.68227200 2 26.74000000
58.25539100 2 11.86000000
p-f
252.47436600 2 28.80000000
36.08150310 2 11.79000000
d-f
-18.52295510 2 33.70000000
-4.55766810 2 11.66000000
*
# cu ecp-10-mdf
# relativistic Cu-ECP(MEFIT,R), Q=19.
# M. Dolg, U. Wedig, H. Stoll, H. Preuss,
# J. Chem. Phys. 86, 866 (1987)
*
29
ncore = 10 lmax = 4
g
0.000000 2 1.000000
s-g
355.750512 2 30.110543
70.930906 2 13.076310
p-g
77.969931 2 32.692614
155.927448 2 32.770339
18.021132 2 13.751067
36.094372 2 13.322166
d-g
-12.343410 2 38.996511
-18.273362 2 39.539788
-0.984705 2 12.287511
-1.318747 2 11.459300
f-g
-0.227264 2 6.190102
-0.468773 2 8.118780
*
# zn ecp-10-mdf
# relativistic Zn-ECP(MEFIT,R), Q=20.
# M. Dolg, U. Wedig, H. Stoll, H. Preuss,
# J. Chem. Phys. 86, 866 (1987)
*
30
ncore = 10 lmax = 4
g
0.000000 2 1.000000
s-g
399.986399 2 34.174001
85.489750 2 14.456371
p-g
92.381077 2 39.888683
184.771176 2 39.655017
23.002541 2 15.290546
46.057427 2 14.903524
d-g
-13.690734 2 43.708296
-20.543980 2 43.698536
-1.316154 2 15.150718
-1.838715 2 15.282441
f-g
-0.370360 2 8.160014
-1.062943 2 12.228422
*
# ga ecp-28-mwb
# Q=3., MEFIT, WB, Ref 17, Ref 25; CPP: alpha=1.240;delta=0.5262;ncut=1.
# [17] A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, Mol. Phys. 80, 1431 (1993).
# [25] T. Leininger, A. Berning, A. Nicklass, H. Stoll, H.-J. Werner, H.-J. Flad, Chem. Phys. 217, 19 (1997).
*
31
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
203.853972 2 5.215960
p-g
156.103390 2 4.308904
d-g
1.031647 2 0.496357
f-g
-10.673735 2 1.715170
*
# ge ecp-28-mwb
# Q=4., MEFIT, WB, Ref 17
# [17] A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, Mol. Phys. 80, 1431 (1993).
*
32
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
149.246579 2 4.815409
p-g
132.844335 2 4.169515
d-g
1.346154 2 0.591958
f-g
-7.044223 2 1.791770
*
# as ecp-28-mwb
# Q=5., MEFIT, WB, Ref 17
# [17] A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, Mol. Phys. 80, 1431 (1993).
*
33
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
53.965620 2 3.612625
p-g
88.949088 2 3.907926
d-g
22.420288 2 1.926467
f-g
-4.704815 2 1.773434
*
# se ecp-28-mwb
# Q=6., MEFIT, WB, Ref 17
# [17] A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, Mol. Phys. 80, 1431 (1993).
*
34
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
79.663345 2 4.237057
p-g
31.560993 2 2.910334
d-g
30.804610 2 2.335701
f-g
-6.546875 2 2.254639
*
# br ecp-28-mwb
# relativistic Br-ECP (MEFIT,WB), Q=7.
# M. Dolg, PhD-thesis, Stuttgart, 1989
# P. Schwerdtfeger, M. Dolg, W.H.E. Schwarz, G.A. Bowmaker, P.D.W. Boyd,
# J. Chem. Phys. 91, 1762 (1989)
*
35
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
61.513721 2 5.021800
9.021493 2 2.510900
p-g
53.875864 2 4.281400
4.629402 2 2.140700
d-g
20.849677 2 2.880000
2.965444 2 1.440000
f-g
-8.161493 2 2.720700
*
# kr ecp-28-mwb
# Q=8., MEFIT, WB, Ref 22
# [22] A. Nicklass, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 102, 8942 (1995).
*
36
ncore = 28 lmax = 5
h
0.00000000 2 1.000000
s-h
73.91569390 2 5.877718
16.16825080 2 3.084622
p-h
58.51769101 2 5.164110
8.25910073 2 2.358302
d-h
33.45822776 2 3.215362
0.67725331 2 1.285008
f-h
-15.15869859 2 4.082869
-0.17408825 2 1.193960
g-h
-6.83315877 2 3.180775
*
# rb CRENBL-28 ECP
*
37
ncore = 28 lmax = 3
f
-1.04400003 2 1.96459997
-12.26854706 2 5.02349997
-40.49360657 2 12.31190014
-92.10794830 2 39.43920136
-20.25083160 1 116.43070221
s-f
50.81394196 2 2.29809999
-162.04731750 2 2.66269994
313.81082153 2 3.50929999
-309.75451660 2 4.96980000
216.07606506 2 6.94840002
20.86063194 1 17.70389938
3.36120105 0 25.66029930
p-f
45.41232300 2 2.02160001
-145.47238159 2 2.33979988
283.18420410 2 3.07839990
-305.10214233 2 4.37570000
207.65396118 2 6.15859985
12.15985012 1 16.77890015
5.39989424 0 16.61680031
d-f
31.68275070 2 1.23380005
-100.62529755 2 1.41939998
186.52160645 2 1.83389997
-239.76072693 2 2.54550004
170.19052124 2 3.47009993
9.91743755 1 10.62069988
7.41062880 0 9.28610039
*
# sr CRENBL-28 ECP
*
38
ncore = 28 lmax = 3
f
-1.16187501 2 2.23399997
-13.37399960 2 5.67100000
-43.23659134 2 13.88179970
-100.09903717 2 44.81060028
-20.51813126 1 132.90260315
s-f
53.58986664 2 2.44670010
-172.08218384 2 2.86780000
345.58593750 2 3.86610007
-351.22171021 2 5.66069984
257.34286499 2 8.30790043
12.91709232 1 23.49519920
6.33449411 0 21.03380013
p-f
49.15122604 2 2.20950007
-158.82582092 2 2.58439994
320.08462524 2 3.46840000
-349.10769653 2 5.06430006
239.32991028 2 7.37960005
11.86419868 1 22.22710037
5.33859777 0 19.91810036
d-f
32.67572403 2 1.40730000
-103.22133636 2 1.62419999
193.27650452 2 2.11750007
-248.63302612 2 2.97239995
183.39566040 2 4.11800003
10.14631939 1 12.52390003
7.38135815 0 10.88269997
*
# y ecp-28-mwb
# relativistic Y-ECP(MEFIT,WB), Q=11.
# D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss,
# Theor. Chim. Acta 77, 123 (1990)
*
39
ncore = 28 lmax = 4
g
0.0000000 2 1.000000
s-g
135.153844 2 7.488049
15.552441 2 3.744025
p-g
87.784992 2 6.445377
11.564066 2 3.222689
d-g
29.701001 2 4.658447
5.539968 2 2.329224
f-g
-19.122198 2 6.584212
-2.436375 2 3.292106
*
# zr ecp-28-mwb
# relativistic Zr-ECP(MEFIT,WB), Q=12.
# D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss,
# Theor. Chim. Acta 77, 123 (1990)
*
40
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
150.267591 2 8.200000
18.976216 2 4.089728
p-g
99.622124 2 7.110000
14.168733 2 3.596798
d-g
35.045124 2 5.350000
6.111259 2 2.491821
f-g
-21.093776 2 7.540000
-3.080694 2 3.770000
*
# nb ecp-28-mwb
# relativistic Nb-ECP(MEFIT,WB), Q=13.
# D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss,
# Theor. Chim. Acta 77, 123 (1990)
*
41
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
165.179143 2 8.900000
21.992974 2 4.430000
p-g
111.794414 2 7.770000
16.633483 2 3.960000
d-g
38.112249 2 6.050000
8.039167 2 2.840000
f-g
-22.929550 2 8.490000
-3.666310 2 4.250000
*
# mo ecp-28-mwb
# relativistic Mo-ECP(MEFIT,WB), Q=14.
# D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss,
# Theor. Chim. Acta 77, 123 (1990)
*
42
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
180.103108 2 9.714594
24.997228 2 4.680500
p-g
123.772752 2 8.142137
19.530228 2 4.625986
d-g
48.375022 2 6.618415
8.892053 2 3.248752
f-g
-24.805177 2 9.450000
-4.153782 2 4.720000
*
# tc ecp-28-mwb
# relativistic Tc-ECP(MEFIT,WB), Q=15.
# D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss,
# Theor. Chim. Acta 77, 123 (1990)
*
43
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
195.159166 2 10.422346
28.092603 2 5.036516
p-g
135.284566 2 8.950449
21.806504 2 4.854439
d-g
54.329729 2 6.945697
11.155068 2 3.970585
f-g
-26.562447 2 10.400000
-4.585681 2 5.200000
*
# ru ecp-28-mwb
# relativistic Ru-ECP(MEFIT,WB), Q=16.
# D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss,
# Theor. Chim. Acta 77, 123 (1990)
*
44
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
209.822971 2 11.105269
30.654726 2 5.414745
p-g
146.336182 2 9.771271
24.127877 2 5.073991
d-g
67.515897 2 7.671423
9.870104 2 4.136565
f-g
-28.340616 2 11.360000
-4.944629 2 5.680000
*
# rh ecp-28-mwb
# relativistic Rh-ECP(MEFIT,WB), Q=17.
# D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss,
# Theor. Chim. Acta 77, 123 (1990)
*
45
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
225.347754 2 11.720000
32.823189 2 5.820000
p-g
158.709412 2 10.420000
26.444100 2 5.450000
d-g
62.758626 2 8.820000
10.978719 2 3.870000
f-g
-30.093456 2 12.310000
-5.218482 2 6.160000
*
# pd ecp-28-mwb
# relativistic Pd-ECP(MEFIT,WB), Q=18.
# D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss,
# Theor. Chim. Acta 77, 123 (1990)
*
46
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
240.229040 2 12.430000
35.171943 2 6.170759
p-g
170.417276 2 11.080000
28.472133 2 5.829554
d-g
69.013845 2 9.510000
11.750862 2 4.139781
f-g
-31.929554 2 13.270000
-5.398217 2 6.630000
*
# ag ecp-28-mwb
# relativistic Ag-ECP(MEFIT,WB), Q=19.
# D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss,
# Theor. Chim. Acta 77, 123 (1990)
*
47
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
255.139365 2 13.130000
36.866122 2 6.510000
p-g
182.181869 2 11.740000
30.357751 2 6.200000
d-g
73.719261 2 10.210000
12.502117 2 4.380000
f-g
-33.689920 2 14.220000
-5.531120 2 7.110000
*
# cd ecp-28-mwb
# relativistic Cd-ECP(MEFIT,WB), Q=20.
# D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss,
# Theor. Chim. Acta 77, 123 (1990)
*
48
ncore = 28 lmax = 4
g
0.000000 2 1.000000
s-g
270.009483 2 13.835869
38.767308 2 6.857270
p-g
193.829629 2 12.404971
31.896525 2 6.567799
d-g
79.193647 2 10.896925
13.230827 2 4.641165
f-g
-35.476626 2 15.184796
-5.617677 2 7.592398
*
# in ecp-46-mwb
# relativistic In-ECP(MEFIT,WB), Q=3.
# A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss,
# Mol. Phys. 80, 1431 (1993)
*
49
ncore = 46 lmax = 4
g
0.000000 2 1.000000
s-g
29.165219 2 1.435091
-4.190806 2 0.695805
p-g
36.990542 2 1.440832
-3.365820 2 0.701392
d-g
20.000531 2 0.961236
f-g
-6.019092 2 0.884369
*
# sn ecp-46-mwb
# Q=4., MEFIT, WB, Ref 17.
# [17] A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, Mol. Phys. 80, 1431 (1993).
*
50
ncore = 46 lmax = 4
g
0.000000 2 1.000000
s-g
67.925347 2 1.969725
-7.478546 2 0.972375
p-g
56.602880 2 1.999210
-2.161776 2 0.999042
d-g
2.576336 2 0.500361
f-g
-10.109253 2 1.230880
*
# sb ecp-46-mwb
# Q=5., MEFIT, WB, Ref 17.
# [17] A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, Mol. Phys. 80, 1431 (1993).
*
51
ncore = 46 lmax = 4
g
0.000000 2 1.000000
s-g
68.427938 2 2.491091
-4.398631 2 1.341575
p-g
63.965469 2 2.143864
-0.578726 2 0.585503
d-g
7.803661 2 0.795401
f-g
-14.517687 2 1.609251
*
# te ecp-46-mwb
# Q=6., MEFIT, WB, Ref 17.
# [17] A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, Mol. Phys. 80, 1431 (1993).
*
52
ncore = 46 lmax = 4
g
0.000000 2 1.000000
s-g
50.083805 2 2.923794
1.968140 2 1.152754
p-g
119.820702 2 2.603086
-2.039048 2 0.985448
d-g
37.757214 2 1.435019
f-g
-17.864641 2 1.939270
*
# i ecp-46-mwb
# Q=7., MEFIT, WB, Ref 17; CPP: alpha=1.0280;delta=0.8028;ncut=1.
# [17] A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, Mol. Phys. 80, 1431 (1993).
*
53
ncore = 46 lmax = 4
g
0.000000 2 1.000000
s-g
83.113863 2 3.511200
5.201876 2 1.755600
p-g
82.811109 2 2.968800
3.379682 2 1.484400
d-g
10.304277 2 1.906600
7.588032 2 0.953300
f-g
-21.477936 2 2.307500
*
# xe ecp-46-mwb
# Q=8., MEFIT, WB, Ref 22; CPP: alpha=0.8345;delta=0.97391;ncut=1.
# [22] A. Nicklass, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 102, 8942 (1995).
*
54
ncore = 46 lmax = 5
h
0.00000000 2 1.000000
s-h
122.76382934 2 3.940263
8.30885115 2 2.277264
p-h
68.82300437 2 3.028373
3.64674223 2 1.394319
d-h
23.65207854 2 2.122605
3.25844113 2 0.798669
f-h
-47.70319876 2 6.164360
-6.54113991 2 1.542374
g-h
-7.10585060 2 1.847892
*
# cs CRENBL-46 ECP
*
55
ncore = 46 lmax = 3
f
-0.78916699 2 0.93849999
-8.42115784 2 2.31629992
-30.98544312 2 6.00729990
-95.03477478 2 20.37969971
-30.07960320 1 59.32889938
s-f
42.85466766 2 1.38530004
-138.00901794 2 1.63240004
275.99960327 2 2.20580006
-280.45663452 2 3.22149992
199.82038879 2 4.64960003
27.73096657 1 15.15250015
3.76870608 0 19.00049973