| 10:48:19 AM PDT - Thu, Jun 28th 2012 |
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You can do a couple of things to reorder the orbitals:
1. You can read in the vectors/orbitals from the neutral molecule that converged well.
2. You can take the vectors/orbitals from your last run and reorder them using the swap command.
Both are outlined here: http://nwchemgit.github.io/index.php/Release61:Hartree-Fock_Theory_for_Molecules#VECTORS_--_...
I assume you have access to the vectors generated from the calculations you have done so far. I don not see you set the permanent_dir keyword to point to a the directory where you want those files stored (which could mean your files were stored in scratch space).
Bert
Quote:Bock788 Jun 28th 5:07 pmI tried the command you suggested, and though the differences in alpha and beta energies are closer, the beta energies are still lower. Also, the orbital ordering is still incorrect. Here is my input file:
start vonc-job9
ECHO
ECCE_PRINT /dtemp/bock788/VONc-/VONc-job9/ecce-job9.out
charge -1
geometry units angstroms
C -0.71626194 4.19519869 -0.02119701
C 0.71626194 -4.19519869 -0.02119701
C -4.19519869 -0.71626194 -0.02119701
C 4.19519869 0.71626194 -0.02119701
C -0.71626194 -4.19519869 -0.02119701
C 0.71626194 4.19519869 -0.02119701
C -4.19519869 0.71626194 -0.02119701
C 4.19519869 -0.71626194 -0.02119701
C -1.13211078 2.79954621 0.00269202
C 1.13211078 -2.79954621 0.00269202
C -2.79954621 -1.13211078 0.00269202
C 2.79954621 1.13211078 0.00269202
C -1.13211078 -2.79954621 0.00269202
C 1.13211078 2.79954621 0.00269202
C -2.79954621 1.13211078 0.00269202
C 2.79954621 -1.13211078 0.00269202
V 0.00000000 0.00000000 0.60342645
O 0.00000000 0.00000000 2.20246961
N 0.00000000 -1.95678978 0.01955270
N 0.00000000 1.95678978 0.01955270
N 1.95678978 0.00000000 0.01955270
N -1.95678978 0.00000000 0.01955270
N -2.41510773 2.41510773 -0.00363667
N 2.41510773 -2.41510773 -0.00363667
N -2.41510773 -2.41510773 -0.00363667
N 2.41510773 2.41510773 -0.00363667
C 5.37623912 1.44243179 -0.06713008
C -5.37623912 -1.44243179 -0.06713008
C -1.44243179 5.37623912 -0.06713008
C 1.44243179 -5.37623912 -0.06713008
C 5.37623912 -1.44243179 -0.06713008
C -5.37623912 1.44243179 -0.06713008
C -1.44243179 -5.37623912 -0.06713008
C 1.44243179 5.37623912 -0.06713008
C 6.62965600 -0.72584954 -0.11760692
C -6.62965600 0.72584954 -0.11760692
C 0.72584954 6.62965600 -0.11760692
C -0.72584954 -6.62965600 -0.11760692
C 6.62965600 0.72584954 -0.11760692
C -6.62965600 -0.72584954 -0.11760692
C 0.72584954 -6.62965600 -0.11760692
C -0.72584954 6.62965600 -0.11760692
H 5.36421393 2.52847583 -0.06684708
H -5.36421393 -2.52847583 -0.06684708
H -2.52847583 5.36421393 -0.06684708
H 2.52847583 -5.36421393 -0.06684708
H 5.36421393 -2.52847583 -0.06684708
H -5.36421393 2.52847583 -0.06684708
H -2.52847583 -5.36421393 -0.06684708
H 2.52847583 5.36421393 -0.06684708
C -1.41053245 7.87113788 -0.16721340
C 1.41053245 -7.87113788 -0.16721340
C -7.87113788 -1.41053245 -0.16721340
C 7.87113788 1.41053245 -0.16721340
C -1.41053245 -7.87113788 -0.16721340
C 1.41053245 7.87113788 -0.16721340
C -7.87113788 1.41053245 -0.16721340
C 7.87113788 -1.41053245 -0.16721340
C -0.70582262 9.08693248 -0.21429610
C 0.70582262 -9.08693248 -0.21429610
C -9.08693248 -0.70582262 -0.21429610
C 9.08693248 0.70582262 -0.21429610
C -0.70582262 -9.08693248 -0.21429610
C 0.70582262 9.08693248 -0.21429610
C -9.08693248 0.70582262 -0.21429610
C 9.08693248 -0.70582262 -0.21429610
H -1.24827740 10.02811156 -0.25038830
H 1.24827740 -10.02811156 -0.25038830
H -10.02811156 -1.24827740 -0.25038830
H 10.02811156 1.24827740 -0.25038830
H -1.24827740 -10.02811156 -0.25038830
H 1.24827740 10.02811156 -0.25038830
H -10.02811156 1.24827740 -0.25038830
H 10.02811156 -1.24827740 -0.25038830
H -7.87393888 -2.49828639 -0.16728256
H 7.87393888 2.49828639 -0.16728256
H 2.49828639 -7.87393888 -0.16728256
H -2.49828639 7.87393888 -0.16728256
H -7.87393888 2.49828639 -0.16728256
H 7.87393888 -2.49828639 -0.16728256
H 2.49828639 7.87393888 -0.16728256
H -2.49828639 -7.87393888 -0.16728256
Symmetry C4v print
end
basis spherical
V library 6-31g
end
driver
maxiter 1000
end
dft
vectors max_ovl
cgmin
iterations 1000
mult 3
xc pbe0
end
task dft energy
dft
nocgmin
end
property
dipole
end
task dft property
Thanks! |