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1989shaonan金蟲 (小有名氣)
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petite list used in FoFCou 就算不動了
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簡單計算 Fe(H2O)6^2+結(jié)構(gòu)優(yōu)化,輸入文件如下: %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 輸出文件結(jié)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. 算到這里就不再輸出了,#p發(fā)現(xiàn)是l402,應(yīng)該是收斂問題,懷疑是初始結(jié)構(gòu)不合適,初始結(jié)構(gòu)的鍵長是文獻(xiàn)值。 多次試著修改了輸入條件和結(jié)構(gòu),可總是出現(xiàn)這個問題,真心求助各位大俠給予解答!謝謝! [ Last edited by 1989shaonan on 2012-9-8 at 09:04 ] |
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木蟲 (小有名氣)
金蟲 (小有名氣)

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