Hello, I am trying to use qchem to get some practice calculation of Electron coupling. I slightly modified the example code provided on the qchem website, but it gives me this result. Could anybody give me some hints, I am new to this, thank you so much!
My input file:
$molecule
  0  2
--
  -1  1,  0  2
   9    0.000000    0.000000    0.000000
--
   1  2, 0  1
   54    0.000000    0.000000    5.0
$end
$rem
   JOBTYPE               SP
   METHOD                HF
   BASIS                 6-31+G*
   SCF_PRINT_FRGM        FALSE
   SYM_IGNORE            TRUE
   SCF_GUESS             FRAGMO
   STS_DC                TRUE
$end
Output:
Unexpected End of File for file
C:/Q-Chem/5.4.1/qcaux/basis/6-31G.bas
was found while looking for Atomic Symbol Xe.
Check to see if this file has a basis for that atomic symbol.
The input format searched for here should be:
 <0>
Q-Chem fatal error occurred in module forms1\AtomicBasis.C, line 1099:
Basis not supported for the above atom.
Please submit a crash report at q-chem.com/reporter