Hi all,
I've been trying to run RODFT calculations with either B3LYP or the M06 family but I keep encountering a series of errors.
Using a modified version of a suggested input file provided by Mernst on here a couple of years ago my initial input is:
charge 0
geometry units angstroms print xyz
O 0.75760 -0.04378 0.06825
N 2.09353 -0.04378 0.06825
O 3.42945 -0.04378 0.06825
symmetry c1
end
BASIS "ao basis" Spherical
#BASIS SET: (11s,6p,2d,1f) -> [5s,3p,2d,1f]
N S
19730.8006470 0.21887984991E-03
2957.8958745 0.16960708803E-02
673.22133595 0.87954603538E-02
190.68249494 0.35359382605E-01
62.295441898 0.11095789217
22.654161182 0.24982972552
N S
8.9791477428 0.40623896148
3.6863002370 0.24338217176
N S
0.84660076805 1.0000000
N S
0.33647133771 1.0000000
N S
0.13647653675 1.0000000
N P
49.200380510 0.55552416751E-02
11.346790537 0.38052379723E-01
3.4273972411 0.14953671029
1.1785525134 0.34949305230
N P
0.41642204972 1.0000000
N P
0.14260826011 1.0000000
N D
1.65400000 1.0000000
N D
0.46900000 1.0000000
N F
1.09300000 1.0000000
#BASIS SET: (11s,6p,2d,1f) -> [5s,3p,2d,1f]
O S
27032.3826310 0.21726302465E-03
4052.3871392 0.16838662199E-02
922.32722710 0.87395616265E-02
261.24070989 0.35239968808E-01
85.354641351 0.11153519115
31.035035245 0.25588953961
O S
12.260860728 0.39768730901
4.9987076005 0.24627849430
O S
1.1703108158 1.0000000
O S
0.46474740994 1.0000000
O S
0.18504536357 1.0000000
O P
63.274954801 0.60685103418E-02
14.627049379 0.41912575824E-01
4.4501223456 0.16153841088
1.5275799647 0.35706951311
O P
0.52935117943 1.0000000
O P
0.17478421270 1.0000000
O D
2.31400000 1.0000000
O D
0.64500000 1.0000000
O F
1.42800000 1.0000000
END
dft
mult 2
rodft
XC b3lyp
mulliken
end
driver
default
end
dft
cgmin
end
task dft energy
task dft optimize
task dft freq
However i recieve the error message
ERROR:
======
At present the use of the quasi Newton-Raphson
solver is incompatible with Hessian
calculations. Please use the following approach
instead:
dft
cgmin
end
task dft energy
dft
nocgmin
end
task dft hessian
------------------------------------------------------------------------
task hessian incompatible with cgmin 0
------------------------------------------------------------------------
A feature requested has not yet been implemented
So I add the requested terms so my input file becomes:
dft
mult 2
rodft
XC b3lyp
mulliken
end
driver
default
end
dft
cgmin
end
task dft energy
dft
nocgmin
end
task dft hessian
task dft freq
and then recieve the error:
dft_gradient: ERROR ipol, nsets: 2 2
------------------------------------------------------------------------
dft_gradient: ERROR ipol, nsets disagree 2
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
It should be added that I am normally using the same commands on previously optimised radicals (same errors appearing for those) and hence why I am not including an optimisation in my calculations.
Any help would be greatly appreciated.
Alex
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