[molpro-user] A problem about df-lmp2-f12 method

[刘议蓉]

Hi !
I am a new user with molpro programme. I tried a calculation with df-lmp2-f12 method,but I couldn't obtain any results from outputfile. The outputfiles,such as filename.out,filename.xml, also have exported any error! So I can't analyse what can be the reason for this happing?
Here is the input file:
! $Revision: 2008.1 $ 
***,8H2O
memory, 300, m;
symmetry,nosym,noorient
geomtyp=xyz
geometry={
24 !the total number of atoms
the exampl is to calculate the thom
O    1.548080    -1.320223     0.103942
H    0.649291    -1.732047    -0.074770
H    1.651487    -0.677464    -0.649513
O    1.602997     0.871366    -1.802880
H    1.458325     1.564055    -1.058770
H    2.470429     1.103618    -2.197929
O    0.852907     0.399592     2.017627
H    1.173719    -0.300702     1.339362
H    1.373122     0.222006     2.828256
O   -1.705701     2.134873    -0.617083
H   -2.413574     2.801051    -0.734139
H   -1.522028     1.768786    -1.544646
O    1.066657     2.560160     0.207429
H    1.100271     1.931611     0.983448
H    0.090031     2.669158     0.046606
O   -0.942181     1.063857    -2.982066
H    0.031227     0.990189    -2.756645
H   -1.240105     0.132133    -3.047502
O   -1.097645    -2.145333    -0.271148
H   -1.295440    -2.925044     0.289070
H   -1.499260    -1.376488     0.249749
O   -1.936143    -0.009172     1.254901
H   -1.982923     0.750931     0.612955
H   -1.085516     0.158999     1.740616
}
basis=AVDZ
hf
df-lmp2-f12
optg,gradient=1.d-5
punch,8H2O.pun;
PUT,XYZ,8H2O.xyz
I am looking forward to hearing from you
Sincerely Liu

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