HAFNIUM
The following basis sets and potentials were taken from:
R.B. Ross, J.M. Powers, T. Atashroo, W.C. Ermler, L.A. LaJohn,
and P.A. Christiansen, J. Chem. Phys., 93, 6654 (1990).
Hafnium Relativistic Effective Potential and Basis set including
the 5d, 6s, and 6p subshells in the valence space. Note, the larger
valence space potential will give more accurate results.
Basis Set
Expn. C(n=5) C(n=6)
(-0.2370)
0.2420 -1.7254
s 0.1922 1.7780
0.0436 0.8178
(-0.1901)
0.4389 -0.1134
p 0.1045 0.5943
0.03701 0.5280
(-0.2607)
0.8977 0.3186
d 0.3516 0.4465
0.1413 0.3454
0.0550 0.1228
Potential
n Expn. C (AREP) C (SO)
2 0.627100 12.230643
2 0.700300 -59.603244
2 0.878500 156.655197
s-g 2 1.203900 -204.998655
2 1.728600 187.900309
2 2.402700 -82.801739
1 4.020400 40.810141
0 12.752300 6.656349
2 0.426500 37.694380 -1.602277
2 0.475300 -116.207065 2.058038
2 0.579700 196.354229 4.610578
p-g 2 0.742700 -211.904039 -9.743882
2 0.916200 113.471409 4.009694
2 3.805100 47.261531 -3.096592
1 8.300800 45.126886 -0.843222
0 23.664100 5.778818 -0.103297
2 0.257500 -0.244240 -0.018793
2 0.567400 11.362399 -0.821900
2 0.675300 -36.058373 3.081595
d-g 2 0.888000 65.088008 -5.888881
2 1.210800 -97.138002 7.042202
2 1.564300 75.798689 -3.330866
1 6.028300 19.088708 -0.627557
0 5.422900 8.357750 0.073194
2 0.609500 -6.326029 -0.407088
2 0.683800 12.383468 0.701966
2 1.142700 -67.872564 -1.997893
f-g 2 1.237400 70.923479 1.718496
2 4.849100 36.171590 -0.143541
2 12.748000 96.396851 0.138417
1 33.747100 28.853152 -0.072848
0 33.603000 1.039634 0.003670
2 0.561100 -0.631360 -0.019013
2 1.355700 -7.105475 0.016966
f 2 3.525600 -24.147146 -0.072525
2 9.665500 -85.580061 0.219673
2 31.158100 -185.188068 0.079189
1 91.571100 -47.484359 1.080426
Hafnium Relativistic Effective Potential and Basis set including
the 5s, 5p, 5d, and 6s subshells in the valence space.
Basis Set
Expn. C(n=5) C(n=6)
(-2.9218) (-0.2378)
2.5550 0.5122 0.1849
0.7010 -1.3593 -0.6562
s 0.4410 0.0863 -0.0193
0.0936 -0.1036 0.5707
0.0358 0.0384 0.5951
(-1.6063)
2.6086 -0.3415
1.5141 0.5158
p 0.6290 0.6015
0.2784 0.2059
0.09998 0.0143
(-0.2615)
0.8916 0.3247
d 0.3470 0.4476
0.1392 0.3416
0.05467 0.1195
Potential
n Expn. C (AREP) C (SO)
2 1.082100 -0.641588
2 2.541300 55.416101
2 3.233200 -176.052539
s-g 2 4.755200 396.818428
2 7.483200 -353.616192
2 12.023700 329.381032
1 35.473900 27.301049
0 30.758200 6.734417
2 0.258400 -0.030511 0.000160
2 1.896500 5.960799 0.379365
2 3.198100 -116.546366 -12.071870
p-g 2 4.151200 354.661353 44.315102
2 6.229600 -346.444534 -61.716461
2 9.520000 286.489677 21.979653
1 24.881400 42.986194 -3.801842
0 47.123400 5.407174 0.065714
2 0.256300 -0.019303 -0.000091
2 1.747800 41.460351 1.054246
2 2.025300 -123.717361 -4.221458
d-g 2 2.686700 228.983250 11.069539
2 3.867600 -253.256074 -15.821586
2 5.618100 217.219791 8.717397
1 13.096900 27.251539 -0.581497
0 18.432500 7.889877 0.037634
2 0.752700 -29.214230 -1.243105
2 0.830200 84.133173 3.070783
2 0.987200 -109.435012 -2.971887
f-g 2 1.172000 63.543056 1.094963
2 4.787000 34.683892 0.027057
2 12.488900 94.543714 0.082488
1 33.075100 33.173001 -0.040424
0 73.499600 0.931626 0.002437
2 0.777900 -0.336886 -0.006239
2 2.201500 -5.754327 -0.088547
g 2 5.795700 -34.381751 -0.184290
2 14.840700 -89.852893 0.826525
2 52.101600 -248.742752 -0.078039
1 162.343600 -44.912853 2.031369