Cannot get RODFT calculations to run.

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Just Got Here
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Posts 2
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://www.nwchem-sw.org/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

Forum Vet
Threads 8
Posts 1388
Alex,
What version of NWChem have you been using? The input you posted works fine on 6.6 for me.

Just Got Here
Threads 1
Posts 2
Thanks for checking that.

We're running 6.3 here so looks like I'll have to get the newer version installed.

Alex

Gets Around
Threads 36
Posts 165
The calculation using the original input with NWCHEM6.6 can finish,



but the one using the modified input fails.


Very Best Regards!
Edited On 9:36:17 PM PDT - Sun, Jun 18th 2017 by Xiongyan21


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