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【答案】應(yīng)助回帖
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感謝參與，應(yīng)助指數(shù) +1
gauss98: 金幣+5, ★★★★★最佳答案, 太好了！非常感謝！下載鏈接是多少？我怎么下載不了了呢？奇怪。 2014-08-22 08:34:53
樓主要的Co, Rh的LANL2DZ, LANL2TZ: EMSL上有LANL2DZ, LANL2TZ, LANL2TZ(f)，以下分區(qū)依次列出。
# LANL2DZ ECP EMSL Basis Set Exchange Library 8/21/14 6:39 AM
# Elements References
# -------- ----------
# H - Ne: T. H. Dunning Jr. and P. J. Hay, in Methods of Electronic Structure
# Theory, Vol. 2, H. F. Schaefer III, ed., PLENUM PRESS (1977)
# Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
# P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).
# P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
#
BASIS "ao basis" PRINT
#BASIS SET: (5s,5p,5d) -> [3s,3p,2d]
Co S
7.1760000 -0.3856734 0.1736161
2.0090000 0.7453116 -0.3970442
0.8055000 0.5091819 -0.4630622
0.1070000 0.0000000 1.0899654
Co S
0.0375000 1.0000000
Co P
21.3900000 -0.0480413
2.6500000 0.6222337
0.8619000 0.4758042
Co P
0.0800000 1.0000000
Co P
0.0230000 1.0000000
Co D
39.2500000 0.0361541
10.7800000 0.1896744
3.4960000 0.4524981
1.0660000 0.5710427
Co D
0.2606000 1.0000000
#BASIS SET: (5s,6p,4d) -> [3s,3p,2d]
Rh S
2.6460000 -1.3554084 1.1472137
1.7510000 1.6112233 -1.4943525
0.5713000 0.5893814 -0.8589704
0.1438000 0.0000000 1.0297241
Rh S
0.0428000 1.0000000
Rh P
5.4400000 -0.0987699
1.3290000 0.7433595
0.4845000 0.3668462
Rh P
0.6595000 -0.0838056
0.0869000 1.0244841
Rh P
0.0257000 1.0000000
Rh D
3.6690000 0.0760059
1.4230000 0.5158852
0.5091000 0.5436585
Rh D
0.1610000 1.0000000
END
# Elements References
# -------- ----------
# Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
# P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).
# P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
#
ECP
Co nelec 10
Co ul
1 434.1076104 -10.0000000
2 78.8402758 -66.7240276
2 19.6037749 -11.7192243
Co S
0 151.2307582 3.0000000
1 169.6790026 20.1553110
2 64.9909423 413.3762244
2 12.5076287 133.8727705
Co P
0 92.7319924 5.0000000
1 121.1910183 6.1892353
2 48.6265909 326.3215919
2 11.9966971 73.8788970
Rh nelec 28
Rh ul
0 600.3243032 -0.0538958
1 157.6910176 -20.1316282
2 49.8841995 -105.3654121
2 15.5966895 -42.3274370
2 5.5099296 -3.6654043
Rh S
0 59.3442526 2.9753728
1 83.7426061 25.1230306
2 18.4530248 626.0926145
2 12.4194606 -812.2549385
2 8.8172913 467.3729340
Rh P
0 53.4309068 4.9537213
1 65.6671843 20.4871116
2 16.8369862 598.0120139
2 11.3042136 -718.4059028
2 8.0312444 382.8173151
Rh D
0 64.3993653 3.0279532
1 43.4625053 24.7526516
2 19.4020301 142.6844289
2 4.6879328 32.1406857
END
-----------------------------------------------------------------
# LANL2TZ EMSL Basis Set Exchange Library 8/21/14 6:41 AM
# Elements References
# -------- ----------
# Sc Ti V Cr Mn Fe Co Ni Cu Zn Y Zr Nb Mo Tc Ru Rh Pd Ag Cd La Hf Ta W Re Os Ir Pt Au Hg: P.J. Hay and W.R. Wadt, J. Chem. Phys. 82, 299 (1985).
# Sc Ti V Cr Mn Fe Co Ni Cu Zn Y Zr Nb Mo Tc Ru Rh Pd Ag Cd La Hf Ta W Re Os Ir Pt Au Hg: L.E. Roy, P.J. Hay, and R.L. Martin, J. Chem. Theory Comput. 4, 1029 (2008).
#
BASIS "ao basis" PRINT
#BASIS SET: (5s,5p,5d) -> [5s,5p,3d]
Co S
7.1760000 1.0000000
Co S
2.0090000 1.0000000
Co S
0.8055000 1.0000000
Co S
0.1070000 1.0000000
Co S
0.0375000 1.0000000
Co P
21.3900000 1.0000000
Co P
2.6500000 1.0000000
Co P
0.8619000 1.0000000
Co P
0.0800000 1.0000000
Co P
0.0230000 1.0000000
Co D
39.2500000 0.0361541
10.7800000 0.1896744
3.4960000 0.4524981
Co D
1.0660000 1.0000000
Co D
0.2606000 1.0000000
#BASIS SET: (5s,5p,4d) -> [5s,5p,3d]
Rh S
2.6460000 1.0000000
Rh S
1.7510000 1.0000000
Rh S
0.5713000 1.0000000
Rh S
0.1438000 1.0000000
Rh S
0.0428000 1.0000000
Rh P
5.4400000 1.0000000
Rh P
1.3290000 1.0000000
Rh P
0.4845000 1.0000000
Rh P
0.0869000 1.0000000
Rh P
0.0257000 1.0000000
Rh D
3.6690000 0.0760059
1.4230000 0.5158852
Rh D
0.5091000 1.0000000
Rh D
0.1610000 1.0000000
END
# Elements References
# -------- ----------
# Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
# P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).
# P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
#
ECP
Co nelec 10
Co ul
1 434.1076104 -10.0000000
2 78.8402758 -66.7240276
2 19.6037749 -11.7192243
Co S
0 151.2307582 3.0000000
1 169.6790026 20.1553110
2 64.9909423 413.3762244
2 12.5076287 133.8727705
Co P
0 92.7319924 5.0000000
1 121.1910183 6.1892353
2 48.6265909 326.3215919
2 11.9966971 73.8788970
Rh nelec 28
Rh ul
0 600.3243032 -0.0538958
1 157.6910176 -20.1316282
2 49.8841995 -105.3654121
2 15.5966895 -42.3274370
2 5.5099296 -3.6654043
Rh S
0 59.3442526 2.9753728
1 83.7426061 25.1230306
2 18.4530248 626.0926145
2 12.4194606 -812.2549385
2 8.8172913 467.3729340
Rh P
0 53.4309068 4.9537213
1 65.6671843 20.4871116
2 16.8369862 598.0120139
2 11.3042136 -718.4059028
2 8.0312444 382.8173151
Rh D
0 64.3993653 3.0279532
1 43.4625053 24.7526516
2 19.4020301 142.6844289
2 4.6879328 32.1406857
END
-----------------------------------------------------------------
# LANL2TZ(f) EMSL Basis Set Exchange Library 8/21/14 6:42 AM
# Elements References
# -------- ----------
# Sc Ti V Cr Mn Fe Co Ni Cu Y Zr Nb Mo Tc Ru Rh Pd Ag La Hf Ta W Re Os Ir Pt Au: P.J. Hay and W.R. Wadt, J. Chem. Phys. 82, 299 (1985).
# Sc Ti V Cr Mn Fe Co Ni Cu Y Zr Nb Mo Tc Ru Rh Pd Ag La Hf Ta W Re Os Ir Pt Au: L.E. Roy, P.J. Hay, and R.L. Martin, J. Chem. Theory Comput. 4, 1029 (2008).
# Sc Ti V Cr Mn Fe Co Ni Cu Y Zr Nb Mo Tc Ru Rh Pd Ag La Hf Ta W Re Os Ir Pt Au: A.W. Ehlers, M. Bohme, S. Dapprich, A. Gobbi, A. Hollwarth, V. Jonas, K.F. Kohler, R. Stegmann, A. Veldkamp, G. Frenking, Chem. Phys. Lett. 208, 111 (1993).
#
BASIS "ao basis" PRINT
#BASIS SET: (5s,5p,5d,1f) -> [5s,5p,3d,1f]
Co S
7.1760000 1.0000000
Co S
2.0090000 1.0000000
Co S
0.8055000 1.0000000
Co S
0.1070000 1.0000000
Co S
0.0375000 1.0000000
Co P
21.3900000 1.0000000
Co P
2.6500000 1.0000000
Co P
0.8619000 1.0000000
Co P
0.0800000 1.0000000
Co P
0.0230000 1.0000000
Co D
39.2500000 0.0361541
10.7800000 0.1896744
3.4960000 0.4524981
Co D
1.0660000 1.0000000
Co D
0.2606000 1.0000000
Co F
2.7800000 1.0000000
#BASIS SET: (5s,5p,4d,1f) -> [5s,5p,3d,1f]
Rh S
2.6460000 1.0000000
Rh S
1.7510000 1.0000000
Rh S
0.5713000 1.0000000
Rh S
0.1438000 1.0000000
Rh S
0.0428000 1.0000000
Rh P
5.4400000 1.0000000
Rh P
1.3290000 1.0000000
Rh P
0.4845000 1.0000000
Rh P
0.0869000 1.0000000
Rh P
0.0257000 1.0000000
Rh D
3.6690000 0.0760059
1.4230000 0.5158852
Rh D
0.5091000 1.0000000
Rh D
0.1610000 1.0000000
Rh F
1.3500000 1.0000000
END
# Elements References
# -------- ----------
# Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
# P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).
# P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
#
ECP
Co nelec 10
Co ul
1 434.1076104 -10.0000000
2 78.8402758 -66.7240276
2 19.6037749 -11.7192243
Co S
0 151.2307582 3.0000000
1 169.6790026 20.1553110
2 64.9909423 413.3762244
2 12.5076287 133.8727705
Co P
0 92.7319924 5.0000000
1 121.1910183 6.1892353
2 48.6265909 326.3215919
2 11.9966971 73.8788970
Rh nelec 28
Rh ul
0 600.3243032 -0.0538958
1 157.6910176 -20.1316282
2 49.8841995 -105.3654121
2 15.5966895 -42.3274370
2 5.5099296 -3.6654043
Rh S
0 59.3442526 2.9753728
1 83.7426061 25.1230306
2 18.4530248 626.0926145
2 12.4194606 -812.2549385
2 8.8172913 467.3729340
Rh P
0 53.4309068 4.9537213
1 65.6671843 20.4871116
2 16.8369862 598.0120139
2 11.3042136 -718.4059028
2 8.0312444 382.8173151
Rh D
0 64.3993653 3.0279532
1 43.4625053 24.7526516
2 19.4020301 142.6844289
2 4.6879328 32.1406857
END |
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