Orbital locking?

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I have NWChem 5.1 and orbital locking does not work. With a few hacks it was possible to re-enable the max_ovl functionality in DFT, but the corresponding LOCK functionality in Hartree-Fock is more problematic and does not work when re-enabled. I am trying to re-engineer the logic of the ddscf/uhf.F subroutine so that LOCK will function, but I would greatly appreciate some help if at all possible. Is there any version of NWChem in which this functionality actually does work as advertised, or are there plans to make it so?

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi, Can you post or send me your input file ?

Best,
-Niri

Niri Govind
NWChem Development
PNNL
niri.govind@pnnl.gov

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echo of input deck
title "Ground state calculation for Mg cation 1s (1) DKH, Delta-ROHF Delta-SCF"

echo

charge 0

geometry
zmatrix
Mg
end
end

basis noprint
* library cc-pVTZ_DK
end

relativistic
 douglas-kroll on
end

scf
noprint "final vectors analysis"
singlet
maxiter 200
vectors output input.movecs
end

task scf energy

title "Mg cation 1s (1) DKH, Delta-ROHF"

echo

charge 1

geometry
zmatrix
Mg
end
end

basis noprint
* library cc-pVTZ_DK
end

relativistic
 douglas-kroll on
end

scf
noprint "final vectors analysis"
doublet
maxiter 200
vectors input input.movecs swap 1 6 lock
end

task scf energy

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Christine,

I will look into this and get back to you.

Best regards,
-Niri

Niri Govind
NWChem Development
PNNL
niri.govind@pnnl.gov


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