An example of projecting MOs from a smaller to a larger basis set is in the input file below.
More details at
https://nwchemgit.github.io/index.php/Release66:Hartree-Fock_Theory_for_Molecules#Example_of_...
start deoe_cc
title "DEOE in cc-pVDZ basis set"
memory 8192 mb
geometry units an
C -1.138458405 0.295977879 4.053849093
H -0.445533288 1.163188459 4.099909831
H -0.937699150 -0.250465408 5.000113568
H -2.204981379 0.606692758 4.036355973
C -0.878280440 -0.599376286 2.838121174
H -1.588777240 -1.453414605 2.849690334
H 0.171751759 -0.913615377 3.019799948
O -0.889456004 0.159369511 1.63987382
C -0.506661211 -0.554156442 0.463286621
H -1.270644809 -1.314787788 0.194790778
H 0.362807111 -1.184783051 0.747286477
C 0.017283481 0.382141210 -0.680689543
H -0.674968178 1.088619621 -1.1866509
H 0.882008136 0.772750928 -0.102765395
O 0.641335905 -0.274634875 -1.727535359
C 1.050331511 0.742455860 -2.74062883
H 0.160559452 1.313580577 -3.081866636
H 1.909272602 1.365627192 -2.411693134
C 1.645811150 -0.133847696 -3.858747259
H 0.860175341 -0.714554499 -4.38778127
H 2.024928902 0.563814639 -4.635830263
H 2.435501911 -0.811680613 -3.469835908
end
basis "smallbasis" spherical
* library cc-pvdz
end
basis "bigbasis" spherical
* library aug-cc-pvdz
end
set basis "smallbasis"
scf
vectors input atomic output small.mos
end
task scf
set basis "bigbasis"
scf
vectors input project "smallbasis" small.mos output big.mos
end
task scf
task mp2 optimize
task esp
|