Helina,
For the following input deck the "noscf" keyword seems to be working properly. This case was run with the current NWChem 6.1.1 release version.
Bert
start he2
geometry
he 0 0 0
end
basis
he library cc-pvdz
end
scf
uhf
vectors output he.movecs
end
task scf
geometry
he 2 0 0
he -2 0 0
end
scf
uhf
singlet
vectors input fragment he.movecs he.movecs output dimer.movecs
noscf
end
task scf
Quote:Whitetrees33 Oct 30th 4:30 amDear all,
I am a new user of NWChem. I tried to obtain the combined wavefunction file from the two fragments, and calculated the hartree-fock energy without updating the wavefunction. However, the program seems to ignore the keyword 'noscf' and still perform many scf steps to turn the charge localized states to delocalized states. Could you tell me how to fix this problem? Thank you very much for your help!!
scf
uhf
singlet
vectors input fragment He1.movecs He2.movecs output dimerA.movecs
noscf
end
task scf
Sincerely yours,
Helina |