| 查看: 3954 | 回复: 8 | |||
[交流]
petite list used in FoFCou 就算不动了
|
|||
|
简单计算 Fe(H2O)6^2+结构优化，输入文件如下： %nprocshared=4 %mem=13000MB # opt b3lyp/gen pop=npa geom=connectivity pseudo=read opt 2 5 Fe -0.12104250 0.48098433 0.00000000 O -0.12104441 2.59087056 0.02191134 H 0.46684397 3.07694992 -0.56093864 O -0.12085575 0.47005949 -2.13997211 H -0.15837466 -0.36291562 -2.61572919 O 2.01495749 0.48098433 -0.00018640 H 2.49501023 -0.08996161 0.60410666 O -0.12104347 -1.62898626 0.01113995 H -0.71650418 -2.10591610 0.59386156 O -0.12104250 0.48098433 2.14000000 H -0.94785563 0.56804785 2.62000000 O -2.26104250 0.48098433 0.00000000 H -2.74104250 1.10946415 -0.54425464 H -0.70893366 3.06473943 0.61473046 H -2.74104250 -0.14749549 0.54425464 H 0.70577063 0.39392082 2.62000000 H 0.47441680 -2.11204305 -0.56651325 H 2.49490475 1.05193028 -0.60456324 H -0.08325306 1.29813373 -2.62420251 1 2 1.0 8 1.0 12 1.0 10 1.0 6 1.0 4 1.0 2 3 1.0 14 1.0 3 4 5 1.0 19 1.0 5 6 7 1.0 18 1.0 7 8 9 1.0 17 1.0 9 10 11 1.0 16 1.0 11 12 13 1.0 15 1.0 13 14 15 16 17 18 19 Fe 0 lanl2dz **** O H 0 6-31+G* **** Fe 0 lanl2dz 输出文件结尾： Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -0.040085 0.003081 -0.028568 2 8 0 0.823274 1.673757 -1.087071 3 1 0 0.459442 2.240754 -1.790681 4 8 0 -1.959027 0.237379 -0.980166 5 1 0 -2.797435 0.432790 -0.523450 6 8 0 0.735278 -1.369169 -1.496956 7 1 0 0.561680 -2.327567 -1.533843 8 8 0 -0.838402 -1.638590 1.102422 9 1 0 -0.330375 -2.116613 1.783145 10 8 0 1.898490 -0.278966 0.978750 11 1 0 2.162321 0.086702 1.841822 12 8 0 -0.549326 1.360989 1.562986 13 1 0 -0.577633 2.332499 1.500466 14 1 0 1.707747 2.020142 -0.869326 15 1 0 -1.013588 1.112949 2.382365 16 1 0 2.661432 -0.775366 0.632081 17 1 0 -1.664079 -2.135992 0.961740 18 1 0 1.139616 -1.117133 -2.347064 19 1 0 -2.149218 0.283529 -1.934217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4115376 1.3883703 1.3648590 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 154 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 154 basis functions, 292 primitive gaussians, 162 cartesian basis functions 39 alpha electrons 35 beta electrons nuclear repulsion energy 510.0302627399 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9612 LenC2= 1937 LenP2D= 6998. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 154 RedAO= T NBF= 154 NBsUse= 154 1.00D-06 NBFU= 154 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.20D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 算到这里就不再输出了，#p发现是l402，应该是收敛问题，怀疑是初始结构不合适，初始结构的键长是文献值。 多次试着修改了输入条件和结构，可总是出现这个问题，真心求助各位大侠给予解答！谢谢！ [ Last edited by 1989shaonan on 2012-9-8 at 09:04 ] |
回复此楼» 猜你喜欢
博士生招生, 材料模拟方向，University of South Carolina
已经有0人回复
-
Postdoc position, materials simulations/machine learning, U. of South Carolina
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有128人回复
-
祈福青基
已经有34人回复
-
牛来！米来！面来！
已经有8人回复
-
2027申博咨询
已经有11人回复
-
寻求CrC2Al的cif文件，感谢
已经有0人回复
-
大湾区大学刘天辉课题组招收2027级博士生（与中山大学物理学院联合培养）
已经有68人回复
-
ORCA 纯新手向入门指南0.7版
已经有0人回复
-
哈尔滨工业大学（深圳）绿色合成化学团队招收27年春季或秋季入学的博士生
已经有5人回复
-
吉林大学化学学院理论化学研究所刘靖尧教授课题组招收2027级申请考核制博士研究生
已经有0人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 接银优化在502死了，请问应该怎么改正？
已经有16人回复
- 求助高斯报错 L801的解决方式~~
已经有4人回复
- 求助关于激发态相关问题！——审稿意见回复求助！
已经有12人回复
- 求牛人解决运行报错问题
已经有18人回复
- 求助高斯中出现错误 希望帮忙解决
已经有9人回复
- 一个gjf文件，总是pending,各位帮我看看是什么问题？
已经有16人回复
- 进行过渡态计算时link died
已经有10人回复
- 麻烦各位大侠帮我看看这个是什么问题造成的，小弟不胜感激
已经有4人回复
- td优化结构老是出现这些，一直不收敛·····求教大侠
已经有5人回复
- G09怎么计算荧光效应和激发态的cis优化····
已经有9人回复
- 【求助】高斯计算时无缘无故中断的问题
已经有8人回复
- 【求助】请高手指点出错原因
已经有16人回复
- 【求助】用BSSE校正计算分子片之间的相互作用能出现错误
已经有3人回复
3楼2012-09-08 04:42:05
4楼2012-09-08 09:01:44
7楼2012-11-09 11:27:51
8楼2012-11-10 10:25:39
简单回复
2012-09-08 00:10
回复
1989shaonan(金币+1): 谢谢参与
2012-09-08 16:12
回复
1989shaonan(金币+1): 谢谢参与
gcworm6楼
2012-09-08 18:11
回复
1989shaonan(金币+1): 谢谢参与
2013-10-17 15:40
回复
1989shaonan(金币+1): 谢谢参与
