I try to do the following calculation, want the local charge to have more sig digits.
echo
start hz
title "hz with fractional nuclear charge"
geometry units au
Bq_H 0.00000000 0.00000000 0.00000000 charge 1.1
H 0.00000000 -0.75000000 0.00000000
end
charge 0.1
basis
Bq_H library H 6-311g**
H library 6-311g**
end
dft
mulliken
print "mulliken ao"
xc pbe0
end
task dft
The output are the following,
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 X 1 1.07 0.37 0.42 0.27 0.00
2 H 1 0.93 0.31 0.35 0.26 0.00
I hope it could give me several more significant digits. How should I modify the input file to achieve that? Thanks,
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