nwchemExamples

Use of Janpa with NwChem

(tested in NwChem v.6.3)

General notes

• NwChem can use any of its basis set in two ways:
  * assuming that it uses 'Cartesian' spherical harmonics, or
  * assuming that it uses 'pure' spherical harmonics
  Therefore, additional used of molden2molden program with -cart2pure option might be necessary.

• Normally NwChem is capable of producing natural orbitals for Hartree-Fock,
  DFT and MP2 methods only.

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Hartree-Fock/DFT methods

Input file (say, socl2_avtz.nw )

    title "HELLO, WORLD job"

    permanent_dir ./perm
    scratch_dir ./tmp

    memory 2800 mb

    geometry 
    symmetry c1
      S      0.000006    0.593847    0.441491
      O     -0.000008    1.719598   -0.474534
      Cl     1.613117   -0.684219   -0.096094
      Cl    -1.613124   -0.684217   -0.096075
    end

    charge 0

    basis spherical 
     * library aug-cc-pvtz
    end

    dft
     xc b3lyp
     convergence energy 1e-10
     iterations 100

    grid  lebedev  90 14 ssf euler
    end

    task dft optimize

Sample JANPA calling sequence (in Windows syntax):

• Use socl2_avtz.movecs produced by NwChem as an input for NwChem's mov2asc program to
  get socl2_avtz.txt ascii file with molecular orbital coefficients:

  ./mov2asc 999 socl2_avtz.movecs socl2_avtz.txt

here 999 is an integer number, not less than the total number of basis functions.

Alternatively, it is possible to use a home-made program mov2asc.py (available from utilities sub-directory
of the Janpa distribution) which is a nearly equivalent to NwChem's mov2asc.f program.

• Call nwchem2molden to prepare suitable MOLDEN file

  java -jar nwchem2molden.jar -logfile socl2_avtz.out -ascfile socl2_avtz.txt -o socl2_avtz.molden -nwbasis aug-cc-pvtz
  

Note that aug-cc-pvtz file is a basis set file from NwChem's library (this is exactly the same basis set file as the file used for calculation). The -nwbasis aug-cc-pvtz paramaters are optional, but they are recommended for higher accuracy.

• Call Janpa to perform NPA analysis

  java -jar janpa.jar -i socl2_avtz.molden > socl2_avtz.JANPA
  

or simply

    java -jar janpa.jar socl2_avtz.molden > socl2_avtz.JANPA

(Note that in the second case no other command line parameters are possible)
Clearly, > socl2_avtz.JANPA simply redirects all output of Janpa program to a file socl2_avtz.JANPA

Note that since aug-cc-pvtz basis sets uses 'pure' spherical harmonics, no additional conversion
with molden2molden program was neccessary.

You can also Download the files of this exmaple

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MP2

(to be written)

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