| 查看: 863 | 回复: 1 | ||
zhangji3013金虫 (小有名气)
|
[求助]
自定义基组，溶剂化报错
|
|
体系中Ni用自定义基组，Wachters basis set (14s9p5d1f)/[9s5p3d1f]，计算溶剂化， 输入 # scrf=(cpcm,solvent=toluene) scf=tight rb3pw91/genecp 301错误， “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，输入进行修改， %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 错误： Unrecognized atomic symbol radii 其中radii定义，换过，uff, uaks， 都是一样的错误 将radii=uaff去掉，只保留sphereonh=68 错误， Unrecognized atomic symbol sphereonh 将基组换成lanl2dz, 坐标后面换成 C B P Si H 0 6-31g** **** Ni 0 lanl2dz **** Ni 0 lanl2dz radii=uahf sphereonh=68 计算正常，不知道是什么原因，不知道是不是前面基组定义不对，如果不对的话，可能前面所有的优化都要重新算，请各位不吝赐教 |
回复此楼» 猜你喜欢
西南某211招27届博士
已经有33人回复
-
大连工业杰青/长江团队-生物质材料-储能电池方向招收2026级博士生
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有287人回复
-
深圳大学高等研究院赵伟课题组招收化学调剂生
已经有3人回复
-
青岛大学固态电池研究团队招收材料、化学、物理等方向博士研究生
已经有32人回复
-
化学工程085602 305分求调剂
已经有22人回复
-
武汉纺织大学全国重点实验室杨应奎教授团队拟招17-19位硕博生！
已经有0人回复
-
材料与化工专硕接受跨专业调剂（重庆市属高校）
已经有0人回复
-
武汉纺织大学全国重点实验室杨应奎教授团队拟招17-19位硕博生！
已经有0人回复
-
上海工程技术大学生态与功能纺织品开发研究团队招收学硕专硕研究生
已经有0人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 在苯甲酸体系中计算Pka所用的方法基组选择
已经有4人回复
- G03中溶剂化模型的选择
已经有9人回复
- 自定义溶剂计算
已经有11人回复
- 紫外光谱计算用什么方法和基组比较准确？
已经有15人回复
- 【求助】请教用高斯09算溶剂化单点时，怎样得到溶剂中的Gibbs自由能？
已经有9人回复
zhangji3013
金虫 (小有名气)
- 应助: 3 (幼儿园)
- 金币: 1313
- 散金: 63
- 帖子: 232
- 在线: 107.5小时
- 虫号: 532956
- 注册: 2008-03-25
- 专业: 物理有机化学
2楼2013-06-05 15:11:37
