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petite list used in FoFCou 就算不动了
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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 ] |
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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
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1989shaonan(金币+1): 谢谢参与
2012-09-08 16:12
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1989shaonan(金币+1): 谢谢参与
gcworm6楼
2012-09-08 18:11
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1989shaonan(金币+1): 谢谢参与
2013-10-17 15:40
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1989shaonan(金币+1): 谢谢参与
