pnga create config:ga set data:wrong dimension specified


Click here for full thread
Forum Vet
Your run crashed because of a likely bug for small molecules in the scf module.
To circumvent this problem, you can generate the HF wavefunction for the dimer from the dft module as shown in the input file below


start 7.4_hydrogen_hydrogen
echo

geometry dimer noautoz noautosym units angstrom
    H                         0.00000000     0.00000000     0.00000000
    H                         0.00000000     0.00000000     7.40000000
END
geometry h1
    H                         0.00000000     0.00000000     0.00000000
END
geometry h2
    H                         0.00000000     0.00000000     7.40000000
END

memory stack 2000 mb heap 1000 mb global 10000 mb

charge 0

BASIS spherical
 H   library  def2-qzvpp
end

set geometry h1
dft; sym off; adapt off; vectors input atomic output h1.movecs; mult 2; xc hfexch; end
task dft
set geometry h2
dft; sym off; adapt off; vectors input atomic output h2.movecs; mult 2; xc hfexch; end
task dft

set geometry dimer

dft
vectors input fragment h1.movecs h2.movecs output frag.mos
mult 3
end
task dft

scf
vectors input frag.mos output frag.mos
triplet
end

TCE
 SCF
 CCSD(T)
END

TASK TCE ENERGY