hello.
start oh-dat
echo
geometry noautoz units angstrom
symmetry c1
o -1.874 24.116 62.689
h 0.878 22.906 65.000
end
basis
* library aug-cc-pvdz
end
dft
odft
mult 4
xc b3lyp
end
task dft energy
i am using this above code to calculate.. but if the output DFT energy is in Hartees then sure there must be a serious error in my code. Because no way hydrogen bond be that strong as 75 Hartee or 47100kcal/mol.
Any comment regarding this issue would be very helpful.
thank you.
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