mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-28 06:05:44 -04:00
32 lines
515 B
Text
32 lines
515 B
Text
title "Basis set projection from cc-pvdz to aug-cc-pvdz"
|
|
|
|
start proj
|
|
|
|
geometry autosym
|
|
O 0.0 0.0 -0.02
|
|
H -0.74 0.0 -0.76
|
|
H 0.74 0.0 -0.76
|
|
end
|
|
|
|
basis "small basis"
|
|
H library cc-pvdz
|
|
O library cc-pvdz
|
|
end
|
|
basis "large basis"
|
|
H library aug-cc-pvdz
|
|
O library aug-cc-pvdz
|
|
end
|
|
|
|
set "ao basis" "small basis"
|
|
scf
|
|
vectors input atomic output small.movecs
|
|
end
|
|
task scf
|
|
|
|
set "ao basis" "large basis"
|
|
scf
|
|
vectors input project "small basis" small.movecs output large.movecs
|
|
end
|
|
task scf
|
|
|
|
|