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