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1989shaonan

金虫 (小有名气)

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[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 = 0.0000 = 0.0000 = 2.0000 = 6.0285 S= 2.0057
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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