I tried to do a dft calculation with fractional nuclear charge, but it complains "Error Message from Task 0:: Numerical result out of range". Thank you very much help me solving this problem!!
The input file is:
start h2o
title "Water in 6-31g basis set"
geometry units au
O 0.00000000 0.00000000 0.00000000
Bq_H 0.00000000 1.43042809 -1.10715266 charge 0.1
H 0.00000000 -1.43042809 -1.10715266
end
charge -0.9
basis
Bq_H library H 6-31g
H library 6-31g
O library 6-31g
end
dft
xc pbe0
end
task dft
|