Hi Bert,
Thank you very much for your help! The noscf flag works with the input file you provide, but I am still confused about the final orbital is the combination of the two wavefunction of the He atoms rather than the original localized orbitals even if I turn off the symmetry option. Could you tell me how to fix this problem?
Vector 1 Occ=1.000000D+00 E=-9.142339D-01
MO Center= 1.1D-18, 0.0D+00, 2.4D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.419032 1 He s 6 0.419032 2 He s
2 0.362755 1 He s 7 0.362755 2 He s
start hehe
basis
he library cc-pvdz file /lustre/home/apps/NWChem/data/libraries/
end
geometry nocenter noautoz noautosym
he -2 0 0
end
scf
uhf
vectors input atomic output he1.movecs
end
task scf
geometry nocenter noautoz noautosym
he 2 0 0
end
scf
uhf
vectors input atomic output he2.movecs
end
task scf
geometry
he -2 0 0
he 2 0 0
end
scf
sym off
adapt off
uhf
singlet
vectors input fragment he1.movecs he2.movecs output dimer.movecs
noscf
end
task scf
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