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铁杆木虫 (正式写手)

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专业: 凝聚态物性 II ：电子结构

[交流] 【求助】MP2 计算O2分子，l999出错已有5人参与

各位，我在用MP2计算O2分子的时候，出现O2键长不断变大，最后出现l999出错，下面是输入文件：
%mem=50MW
# opt MP2/6-31G scf(Conver=6,  maxcycle=500,  MaxConventionalCycles=500)

Gaussian Test Job 00

0 1
O    0.000000000 0.000000000 1.113
O    0.000000000 0.000000000 -1.113
输出文件：
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       8          0       0.000000 0.000000 5.656698
2       8          0       0.000000 0.000000 -5.656698
---------------------------------------------------------------------
Rotational constants (GHZ):    0.0000000    0.4937183    0.4937183

**********************************************************************

         Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
   Occupied  (SGG) (SGU) (SGG) (SGU) (?A) (?B) (SGG) (?A)
   Virtual (?B) (SGU) (?A) (?B) (?A) (?B) (SGG) (SGU) (SGG)
               (SGU)
Unable to determine electronic state:  an orbital has unidentified symmetry.
Alpha  occ. eigenvalues --  -20.77898 -20.77898  -1.28101  -1.28086  -0.60853
Alpha  occ. eigenvalues -- -0.60853  -0.32076  -0.32063
Alpha virt. eigenvalues -- -0.27395  -0.27380 1.08151 1.08151 1.11055
Alpha virt. eigenvalues -- 1.11055 1.11055 1.11055 1.17624 1.17631
      Condensed to atoms (all electrons):
            1       2
   1  O 8.000000 0.000000
   2  O 0.000000 8.000000
Mulliken atomic charges:
            1
   1  O 0.000000
   2  O 0.000000
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
            1
   1  O 0.000000
   2  O 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au):  =  1851.1862
Charge=    0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=    0.0000 Y=    0.0000 Z=    0.0000  Tot=    0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -11.4065 YY= -9.6747 ZZ= -9.7223
XY=    0.0000 XZ=    0.0000 YZ=    0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.1387 YY=    0.5931 ZZ=    0.5456
XY=    0.0000 XZ=    0.0000 YZ=    0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=    0.0000  YYY=    0.0000  ZZZ=    0.0000  XYY=    0.0000
  XXY=    0.0000  XXZ=    0.0000  XZZ=    0.0000  YZZ=    0.0000
  YYZ=    0.0000  XYZ=    0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -8.0103 YYYY= -6.4836 ZZZZ= -1867.0149 XXXY=    0.0000
XXXZ=    0.0000 YYYX=    0.0000 YYYZ=    0.0000 ZZZX=    0.0000
ZZZY=    0.0000 XXYY= -2.4157 XXZZ=  -367.4062 YYZZ=  -311.7370
XXYZ=    0.0000 YYXZ=    0.0000 ZZXY=    0.0000
N-N= 2.993560791377D+00 E-N=-3.600825320674D+02  KE= 1.485052644130D+02
Symmetry AG KE= 6.914180063749D+01
Symmetry B1G  KE= 0.000000000000D+00
Symmetry B2G  KE= 5.110353783681D+00
Symmetry B3G  KE= 0.000000000000D+00
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U  KE= 6.465679951239D+01
Symmetry B2U  KE= 4.485960078712D+00
Symmetry B3U  KE= 5.110350400776D+00

THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW
TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT.

                                                -- J. D. BERNAL
Error termination request processed by link 9999.
Error termination via Lnk1e in /export/home/yang/g03/l9999.exe at Fri Apr 16 10:05:39 2010.
Job cpu time:  0 days  0 hours  1 minutes 59.5 seconds.
File lengths (MBytes):  RWF=    13 Int=    0 D2E=    0 Chk=    6 Scr=    1
，请问有谁知道原因不？

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