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
Unexpected End of File for file
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:
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