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026li金蟲(chóng) (小有名氣)
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[求助]
ONIOM混合基組寫法
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ONIOM混合基組這樣寫，但是算總是，Cs金屬的ONIOM應(yīng)該怎么寫？ Number 0 Base 40448 End 65536 End1 65536 Wr Pntr 40448 Rd Pntr 40448 Length 25088 Error termination in NtrErr: NtrErr Called from FileIO. 有這樣的提示：Warning: center 175 has no basis functions! No pseudopotential on this center. %NProcShared=16 %chk=Cs-C.chk %mem=20000MB #p opt oniom(b3lyp/genecp:hf/genecp) Title Card Required 0 1 Si -1 1.76960000 1.61010000 7.24110000 L O -1 0.23180000 0.89540000 7.30940000 L O -1 2.91270000 0.63410000 6.44710000 L O -1 1.69290000 3.08300000 6.42710000 L Si -1 2.21740000 4.46430000 5.71950000 L Si -1 3.64490000 -0.83250000 6.55250000 L H 154 Si -1 4.53940000 4.80360000 3.60980000 L H 155 O -1 3.79410000 5.69190000 2.37060000 L O -1 3.41940000 4.08360000 4.66670000 L Si -1 -8.07680000 1.93490000 -2.16030000 L Si -1 -7.85900000 3.33850000 0.60970000 L O -1 -6.32120000 4.05320000 0.54140000 L O -1 -8.37560000 3.12060000 -1.03210000 L O -1 -7.78230000 1.86560000 1.42370000 L Si -1 -8.30680000 0.48430000 2.13140000 L Si -1 -8.50970000 -0.92160000 -0.63860000 L O -1 -7.25690000 -2.06400000 -0.56530000 L O -1 -8.94310000 -0.55800000 1.00150000 L O -1 -7.99260000 0.46030000 -1.45150000 L Si -1 0.78460000 -5.01660000 -5.71360000 L Si -1 1.21760000 -2.16020000 -7.23530000 L O -1 -0.03530000 -1.01770000 -7.30860000 L O -1 2.59780000 -1.57090000 -6.43680000 L O -1 0.70040000 -3.54200000 -6.42240000 L Si -1 5.92850000 -1.42390000 -4.35060000 L H 163 O -1 5.18530000 -2.84640000 -3.79040000 L O -1 4.82570000 -0.61830000 -5.33690000 L Si -1 3.73600000 -0.39100000 -6.53890000 L Si -1 5.48970000 -4.18730000 -2.89190000 L H 164 Si -1 2.89090000 -6.03470000 -3.59610000 L O -1 1.90940000 -6.65840000 -2.36000000 L O -1 2.04170000 -5.01280000 -4.65640000 L O -1 4.16690000 -5.15270000 -2.93900000 L Si -1 -1.33700000 7.91460000 2.39080000 L Si -1 0.94860000 8.23180000 0.30130000 L O -1 0.43840000 7.21790000 -0.96040000 L O -1 -0.47650000 8.67410000 1.18630000 L O -1 2.05140000 7.42620000 1.28760000 L Si -1 -3.65170000 -7.24210000 -2.39930000 L Si -1 -1.57340000 -8.22810000 -0.30200000 L O -1 -1.76090000 -7.10740000 0.95850000 L O -1 -3.06250000 -8.22370000 -1.19220000 L O -1 -0.27650000 -7.79040000 -1.28400000 L Si -1 0.83550000 -7.90060000 -2.48200000 L Si -1 -1.24060000 -6.90050000 -4.57470000 L O -1 -0.64710000 -5.36230000 -4.97740000 L O -1 0.11020000 -7.80990000 -3.97650000 L O -1 -2.45120000 -6.77240000 -3.41020000 L Si -1 3.14110000 7.19890000 2.48950000 L Si -1 0.85340000 6.86760000 4.57450000 L O -1 0.95760000 5.22260000 4.97840000 L O -1 2.41680000 7.33040000 3.98150000 L O -1 -0.33580000 7.10740000 3.40560000 L Si -1 -0.91000000 7.39650000 -1.88860000 L Si -1 -1.12090000 5.93700000 -4.80190000 L O -1 0.16560000 5.00640000 -5.40110000 L O -1 -2.55050000 5.03680000 -4.61330000 L O -1 -0.71950000 6.59030000 -3.30190000 L Si -1 -3.64050000 4.16040000 -5.47460000 L Si -1 -6.05150000 3.81870000 -3.29920000 L O -1 -6.64500000 2.28060000 -2.89650000 L O -1 -5.40340000 4.64340000 -1.96140000 L O -1 -4.84100000 3.69060000 -4.46370000 L Si -1 -3.22830000 7.08070000 0.22870000 L O -1 -2.38150000 6.85710000 1.68230000 L O -1 -2.25740000 6.82480000 -1.14300000 L O -1 -4.53300000 6.01830000 0.14400000 L Si -1 -5.82640000 5.23780000 -0.48980000 L Si -1 -1.00930000 -4.54580000 6.96240000 L Si -1 -2.86100000 -2.13210000 7.62210000 L O -1 -3.70790000 -1.90850000 6.16850000 L O -1 -2.32660000 -3.78250000 7.63340000 L O -1 -1.55640000 -1.06970000 7.70680000 L Si -1 -0.14890000 0.26010000 -8.34090000 L Si -1 2.33770000 2.00430000 -7.65910000 L O -1 3.08310000 1.11590000 -6.42000000 L O -1 1.37920000 0.87810000 -8.56620000 L O -1 1.38220000 3.22840000 -7.00610000 L Si -1 0.40920000 4.54560000 -6.96310000 L Si -1 -2.07820000 2.79700000 -7.63050000 L O -1 -2.95820000 2.83810000 -6.18000000 L O -1 -1.07380000 4.21160000 -7.63900000 L O -1 -1.15130000 1.39260000 -7.71120000 L Si -1 -0.26300000 -0.28920000 8.34060000 L Si -1 1.58950000 -2.69840000 7.66660000 L O -1 2.57100000 -2.07480000 6.43050000 L O -1 1.00910000 -1.33640000 8.57090000 L O -1 0.31340000 -3.58050000 7.00960000 L Si -1 -2.87830000 -5.41610000 4.79520000 L O -1 -1.37420000 -4.91330000 5.39940000 L O -1 -3.97200000 -4.12910000 4.60200000 L O -1 -2.68580000 -6.16050000 3.29630000 L Si -1 -3.10410000 -6.87330000 1.88180000 L Si -1 -4.75240000 -2.96600000 5.46000000 L Si -1 -6.94280000 -1.91900000 3.27640000 L O -1 -7.04690000 -0.27400000 2.87250000 L O -1 -6.56670000 -2.90070000 1.94040000 L O -1 -5.75360000 -2.15880000 4.44520000 L Si -1 -7.14320000 -3.34190000 0.46700000 L Si -1 -5.21400000 -5.87870000 -0.24340000 L O -1 -4.33400000 -5.91980000 -1.69390000 L O -1 -4.21580000 -5.92480000 1.13190000 L O -1 -6.14080000 -4.47430000 -0.16270000 L H -1 -1.39400000 7.09830000 -5.79150000 L H -1 -3.05500000 2.84550000 -8.83300000 L H -1 -4.21220000 5.01550000 -6.52480000 L H -1 -1.09920000 8.82500000 -2.17910000 L H -1 -3.76820000 8.53300000 0.18920000 L H -1 -2.09830000 8.91590000 3.15160000 L H -1 1.61010000 9.50340000 -0.28840000 L H -1 4.20870000 8.20310000 2.37580000 L H -1 0.51220000 7.69360000 5.84090000 L H -1 2.76040000 5.35240000 6.75740000 L H -1 2.25960000 1.86860000 8.68870000 L H -1 -0.63920000 0.31150000 9.62850000 L H -1 2.43390000 -3.61370000 8.58940000 L H -1 -3.81170000 -1.88510000 8.82120000 L H -1 -5.55770000 -3.61000000 6.50780000 L H -1 -9.33600000 0.80850000 3.12970000 L H -1 -8.84140000 4.28740000 1.34240000 L H -1 -9.72880000 -1.53300000 -1.37520000 L H -1 -8.47840000 -3.93270000 0.63810000 L H -1 -8.30660000 -2.37320000 3.85620000 L H -1 -6.16430000 -7.10270000 -0.20660000 L H -1 -1.32520000 -9.63930000 0.28930000 L H -1 -4.67530000 -7.96980000 -3.16320000 L H -1 -0.73470000 -5.78550000 7.70330000 L H -1 5.44690000 5.75890000 4.42610000 L H -1 3.42080000 2.62410000 -8.57850000 L H -1 4.42500000 -0.50800000 -7.83210000 L H -1 7.16350000 -1.81300000 -5.20260000 L H -1 -7.21460000 4.66020000 -3.88360000 L H -1 -1.80920000 -7.58690000 -5.84280000 L H -1 -6.92260000 6.20130000 -0.66520000 L H -1 -0.68330000 -0.20090000 -9.63040000 L H -1 1.04030000 -6.02710000 -6.75020000 L H -1 3.47350000 -7.21840000 -4.40960000 L H -1 6.62450000 -4.90840000 -3.48630000 L H -1 -3.71350000 -8.17940000 2.17090000 L H -1 -3.49030000 -6.44180000 5.78310000 L H -1 4.33280000 -0.92660000 7.84830000 L H -1 1.55290000 -9.17840000 -2.36510000 L H -1 1.61270000 -2.55440000 -8.68140000 L H -1 1.04510000 5.64570000 -7.70230000 L H -1 -9.15230000 1.93340000 -3.16230000 L Al 0 7.99800000 0.87090000 0.75260000 H C 0 3.69300000 3.51890000 -0.13830000 H H 0 2.77860000 3.33820000 -0.66390000 H H 0 4.35000000 4.09700000 -0.75410000 H H 0 3.48570000 4.05540000 0.76400000 H O 0 4.31400000 2.27100000 0.18100000 H H 0 5.13450000 2.43270000 0.65240000 H Cs 0 4.78880000 -0.78010000 0.00880000 H O 0 4.75680000 -0.94270000 5.35450000 H O 0 5.49490000 3.57950000 2.95680000 H O 0 5.77270000 1.07450000 3.81050000 H O 0 6.71150000 1.80150000 1.35180000 H O 0 6.24120000 -1.62580000 3.11200000 H O 0 8.29070000 -0.37740000 1.92130000 H O 0 7.59660000 0.21760000 -0.74740000 H O 0 7.16620000 -2.57270000 0.77430000 H O 0 8.01590000 -2.21440000 -1.89170000 H O 0 6.43870000 -0.41000000 -3.08890000 H O 0 5.85460000 -3.81990000 -1.32880000 H Si 0 6.05380000 -0.50500000 4.37250000 H Si 0 6.46790000 2.26230000 2.91370000 H Si 0 7.58440000 -1.85980000 2.18870000 H Si 0 7.35870000 -3.31700000 -0.72470000 H Si 0 7.78710000 -0.58860000 -2.16080000 H H 0 8.59780000 -2.60370000 2.95070000 H H 0 8.31120000 -4.43630000 -0.69590000 H H 0 7.76450000 2.61060000 3.51240000 H H 0 7.27900000 -0.50330000 5.18480000 H H 0 9.30980000 1.69610000 0.72640000 H H 0 8.97940000 -0.18280000 -2.91880000 H C H O Si Al 0 6-31G** **** Cs 0 Lanl2dz **** Cs 0 Lanl2dz C H O Si Al 0 6-31G** **** Cs 0 Lanl2dz **** Cs 0 Lanl2dz |
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