Commit 00473b21 authored by Lauri Himanen's avatar Lauri Himanen
Browse files

Added support for multiple new XC functionals.

parent dd5c6ddc
title "WATER 6-311G* meta-GGA XC geometry"
echo
geometry units angstroms
O 0.00000000 0.00000000 -0.06392934
H 0.76924532 0.00000000 0.52693942
H -0.76924532 0.00000000 0.52693942
end
basis
H library 6-311G*
O library 6-311G*
end
dft
iterations 50
print kinetic_energy
xc hcth147
decomp
end
task dft energy
title "WATER 6-311G* meta-GGA XC geometry"
echo
geometry units angstroms
O 0.00000000 0.00000000 -0.06392934
H 0.76924532 0.00000000 0.52693942
H -0.76924532 0.00000000 0.52693942
end
basis
H library 6-311G*
O library 6-311G*
end
dft
iterations 50
print kinetic_energy
xc hcth407
decomp
end
task dft energy
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