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zhangji3013

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金幣: 1313
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注冊: 2008-03-25
專業(yè): 物理有機(jī)化學(xué)

[求助] 自定義基組，溶劑化報(bào)錯

體系中Ni用自定義基組，Wachters basis set (14s9p5d1f)/[9s5p3d1f]，計(jì)算溶劑化，
輸入 # scrf=(cpcm,solvent=toluene) scf=tight rb3pw91/genecp
301錯誤， “United Atom Topological Model (UA0  parameters set).
UA0: Hydrogen 68 has 2 bonds. Keep it explicit at all point on the
UA0: potential energy surface to get meaningful results.”
按照以往帖子，輸入進(jìn)行修改，

%mem=600MB
%NProc=8
# scrf=(cpcm,solvent=toluene,read) scf=tight rb3pw91/genecp

Title Card Required

0 1
B                2.03918000 -1.42630700 -1.34984100
B                3.79269400 -1.63744800 -1.36399800
B                2.77697000 -2.71922600 1.09131500
B                4.25978500 -2.44586300 0.15443100
B                3.83497300 -1.35965600 1.48833500
B                3.13646000 0.10131000 0.79378100
B                2.75067200 -2.90390900 -0.67128600
B                1.42013200 -2.10464500 0.15155800
H                1.33454000 -1.39394800 -2.30021300
H                4.37195100 -1.79048500 -2.39084500
H                2.55230900 -3.55618100 1.90313900
H                5.18405100 -3.18803100 0.24334700
H                4.32089900 -1.27944700 2.56870700
H                3.12052500 1.11453500 1.39158900
H                2.56663100 -3.96148200 -1.18308200
H                0.30432600 -2.47355900 0.29543400
B                3.08426700 -0.05659300 -0.95539100
H                3.08380300 0.91987100 -1.62377200
B                4.47030300 -0.68397000 -0.02576000
H                5.53001000 -0.14733700 -0.06624800
C                2.13871100 -1.15895100 1.38576000
C                1.68145300 -0.39545800 -0.00636200
C                1.30624900 -0.82889400 2.61223300
H                1.45461600 -1.62733800 3.34560600
H                1.70038300 0.09120500 3.05394300
C                -0.18408000 -0.66670600 2.30654000
H                -0.65844400 -0.31871700 3.23307300
H                -0.62000500 -1.65222400 2.11277100
Ni             -1.13330300 -0.50525400 -0.53033700
P                -2.73065500 -1.99139700 -0.72511700
C                0.43076600 0.50131800 0.07174300
C                -0.50070800 0.30569600 1.15421900
C                -3.06746700 -3.10269200 0.71157000
H                -3.41965000 -2.51412100 1.56224800
H                -3.81744400 -3.86125600 0.46385200
H                -2.14037600 -3.60410600 1.00412900
C                -2.36337400 -3.23921100 -2.04151100
H                -2.29045900 -2.74019900 -3.01208400
H                -1.40243200 -3.71826300 -1.83492700
H                -3.14207000 -4.00740100 -2.09512100
C                -4.44500800 -1.48951800 -1.20698900
H                -5.10105800 -2.35951700 -1.31815900
H                -4.86890100 -0.81953000 -0.45452700
H                -4.41050000 -0.95010100 -2.15790100
C                0.53593100 1.77773800 -0.75010000
C                1.11571600 2.97120700 -0.26110100
C                0.06485200 1.75755300 -2.08439900
C                1.25503000 4.06950600 -1.12146000
C                0.23989200 2.85927800 -2.92088200
C                0.84564100 4.01712700 -2.44571200
H                1.70211000 4.98143900 -0.73155200
H                -0.12130900 2.81308200 -3.94556100
H                0.97850100 4.87664600 -3.09689300
Si             -1.88825300 1.51747800 1.63300700
C                -3.34967000 0.50480800 2.29724600
H                -3.06313400 -0.16454900 3.11533700
H                -4.11725100 1.18382100 2.68638900
H                -3.80966100 -0.10128600 1.51207100
C                -1.37376400 2.63008900 3.08820000
H                -0.70308700 3.43638900 2.78133500
H                -2.26659300 3.09340000 3.52481700
H                -0.87694700 2.06950200 3.88797800
C                -2.54928300 2.63154300 0.25754000
H                -3.38963800 3.21674400 0.65060600
H                -1.79549000 3.32986200 -0.11423400
H                -2.91932300 2.04897300 -0.59198700
C                -0.74372000 0.59619500 -2.60471100
H                -0.39267100 -0.39464800 -2.22670800
H                -1.80954400 0.72751600 -2.36639200
H                -0.67448400 0.50362300 -3.69429900
C                1.58900600 3.16882200 1.15670300
H                2.68035800 3.24724400 1.19955100
H                1.18865300 4.10686600 1.55645800
H                1.28045100 2.36121500 1.81933700

C B P Si H 0
6-31g(d,p)
****
NI 0
S  14 1.00    0.000000000000
   0.5045991000D+07  0.8585086563D-05
   0.7556142000D+06  0.6675304278D-04
   0.1719568000D+06  0.3509617475D-03
   0.4870479000D+05  0.1479995317D-02
   0.1588841000D+05  0.5360363281D-02
   0.5735123000D+04  0.1719524159D-01
   0.2236137000D+04  0.4911654497D-01
   0.9266468000D+03  0.1221305335D+00
   0.4031743000D+03  0.2479888177D+00
   0.1823476000D+03  0.3579269121D+00
   0.8454885000D+02  0.2785716034D+00
   0.3839634000D+02  0.6828360469D-01
   0.8863548000D+01  0.3127715971D-02
   0.3916227000D+01 -0.7649611670D-03
S  11 1.00    0.000000000000
   0.1588841000D+05 -0.6311843528D-05
   0.5735123000D+04 -0.6749275673D-04
   0.2236137000D+04 -0.5463484588D-03
   0.9266468000D+03 -0.3370083302D-02
   0.4031743000D+03 -0.1653299421D-01
   0.1823476000D+03 -0.5785601509D-01
   0.8454885000D+02 -0.1033354717D+00
   0.3839634000D+02  0.6197842538D-01
   0.1845859000D+02  0.4961890460D+00
   0.8863548000D+01  0.4813795582D+00
   0.3916227000D+01  0.8724044760D-01
S  11 1.00    0.000000000000
   0.1588841000D+05 -0.1112174253D-04
   0.5735123000D+04  0.4758628402D-05
   0.2236137000D+04 -0.1558709284D-03
   0.4031743000D+03 -0.1772038007D-02
   0.8454885000D+02 -0.6829322897D-02
   0.3839634000D+02  0.1697770105D-01
   0.1845859000D+02 -0.1225913635D+00
   0.8863548000D+01 -0.2784532928D+00
   0.3916227000D+01  0.3265115221D+00
   0.1838870000D+01  0.1531742766D+01
   0.8043620000D+00 -0.7565682069D+00
S 7 1.00    0.000000000000
   0.8454885000D+02  0.1703328224D-05
   0.1845859000D+02  0.9330726281D-03
   0.3916227000D+01  0.8478526345D-02
   0.1838870000D+01 -0.3915216510D-01
   0.8043620000D+00 -0.2509465937D+00
   0.1697970000D+00  0.4834031859D+00
   0.7930600000D-01  0.6634850940D+00
S 9 1.00    0.000000000000
   0.2236137000D+04  0.3606668697D-05
   0.4031743000D+03  0.4269103371D-04
   0.8454885000D+02  0.1511586161D-03
   0.1845859000D+02  0.2691521005D-02
   0.8863548000D+01 -0.2961058183D-01
   0.3916227000D+01  0.1389412947D+00
   0.1838870000D+01  0.1140078689D+00
   0.8043620000D+00 -0.8081709298D+00
   0.1697970000D+00  0.1347082259D+01
S  11 1.00    0.000000000000
   0.1588841000D+05  0.6164024799D-05
   0.5735123000D+04 -0.2853745295D-05
   0.2236137000D+04  0.8541962748D-04
   0.4031743000D+03  0.1061567478D-02
   0.1823476000D+03  0.9605879441D-03
   0.8454885000D+02  0.8040336558D-02
   0.3839634000D+02 -0.1034275733D-01
   0.1845859000D+02 -0.5005976177D-01
   0.8863548000D+01 -0.1588807255D+00
   0.3916227000D+01  0.4346317166D-01
   0.8043620000D+00  0.1036482033D+01
S 1 1.00    0.000000000000
   0.3467700000D-01  0.1000000000D+01
P  11 1.00    0.000000000000
   0.2102792000D+05  0.4091596499D-04
   0.4977560000D+04  0.3622762510D-03
   0.1616740000D+04  0.2092816299D-02
   0.6186718000D+03  0.9231345833D-02
   0.2625183000D+03  0.3272928517D-01
   0.1196907000D+03  0.9380652266D-01
   0.5746585000D+02  0.2078272294D+00
   0.2852829000D+02  0.3328832775D+00
   0.1452148000D+02  0.3321377589D+00
   0.7453850000D+01  0.1555517636D+00
   0.3723553000D+01  0.2266184095D-01
P  10 1.00    0.000000000000
   0.4977560000D+04  0.2982670890D-05
   0.6186718000D+03  0.2042877223D-04
   0.2625183000D+03 -0.2619714795D-03
   0.1196907000D+03 -0.1337329771D-02
   0.5746585000D+02 -0.7868196391D-02
   0.2852829000D+02 -0.1766437081D-01
   0.1452148000D+02 -0.2988534509D-01
   0.7453850000D+01  0.1132150866D+00
   0.3723553000D+01  0.4359445850D+00
   0.1809813000D+01  0.5356167169D+00
P 8 1.00    0.000000000000
   0.2625183000D+03 -0.3795884435D-05
   0.5746585000D+02 -0.2689001498D-04
   0.1452148000D+02 -0.3944221510D-03
   0.7453850000D+01 -0.1770029366D-02
   0.1809813000D+01 -0.1779800568D-01
   0.8513360000D+00 -0.6115087072D-01
   0.3248140000D+00  0.1954300299D+00
   0.1195220000D+00  0.8753224144D+00
P 9 1.00    0.000000000000
   0.6186718000D+03  0.6505696638D-05
   0.2625183000D+03 -0.5866802148D-05
   0.5746585000D+02 -0.4086800538D-03
   0.1452148000D+02  0.2159583264D-02
   0.7453850000D+01  0.3203236736D-02
   0.3723553000D+01 -0.6109537299D-01
   0.1809813000D+01 -0.2593377339D-01
   0.8513360000D+00  0.3361083220D+00
   0.3248140000D+00  0.7545391940D+00
P  10 1.00    0.000000000000
   0.4977560000D+04 -0.1040788296D-04
   0.6186718000D+03 -0.1655510522D-03
   0.2625183000D+03  0.3103251474D-03
   0.5746585000D+02  0.9992441540D-02
   0.2852829000D+02  0.1220807991D-01
   0.1452148000D+02  0.5554642032D-01
   0.7453850000D+01 -0.1647493676D+00
   0.3723553000D+01 -0.6378816486D+00
   0.1809813000D+01 -0.7155923620D+00
   0.8513360000D+00  0.8588898870D+00
P 1 1.00    0.000000000000
   0.4236600000D-01  0.1000000000D+01
D 5 1.00    0.000000000000
   0.4172610000D+02 -0.4868852522D-03
   0.1539810000D+02 -0.7222186386D-02
   0.6277100000D+01 -0.2609213107D-01
   0.2618500000D+01  0.2826788346D+00
   0.1052600000D+01  0.7927718340D+00
D 5 1.00    0.000000000000
   0.4172610000D+02  0.2629043427D-03
   0.6277100000D+01  0.8315079816D-03
   0.2618500000D+01 -0.5509366691D-01
   0.1052600000D+01  0.9515009439D-01
   0.3916000000D+00  0.9495159310D+00
D 5 1.00    0.000000000000
   0.1402527000D+03  0.6434016905D-02
   0.4172610000D+02  0.4816349057D-01
   0.1539810000D+02  0.1919452201D+00
   0.6277100000D+01  0.4673410131D+00
   0.2618500000D+01  0.4673564799D+00
D 1 1.00    0.000000000000
   0.1262000000D+00  0.1000000000D+01
F 1 1.00    0.000000000000
   0.4504600000D+01  0.1000000000D+01
F 1 1.00    0.000000000000
   0.1128600000D+01  0.1000000000D+01
****

radii=uaff
sphereonh=68

錯誤：  Unrecognized atomic symbol radii
其中radii定義，換過，uff, uaks，都是一樣的錯誤

將radii=uaff去掉，只保留sphereonh=68
錯誤， Unrecognized atomic symbol sphereonh

將基組換成lanl2dz, 坐標(biāo)后面換成
C B P Si H 0
6-31g**
****
Ni 0
lanl2dz
****

Ni 0
lanl2dz

radii=uahf
sphereonh=68

計(jì)算正常，不知道是什么原因，不知道是不是前面基組定義不對，如果不對的話，可能前面所有的優(yōu)化都要重新算，請各位不吝賜教

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