NRLMOL_INPUTSΒΆ

The NRLMOL_INPUT.DAT is an auxiliary input file that allows setting of parameters for calculation. If it does not exist then the it will be created during the run using default values.

The NRLMOL_INPUT.DAT with default values of parameters as of today (December 09, 2013) is given below. They are described in detail.

 # Put Y,N or number next to the equal sign to determiner execution
 # Don't forget thew quotation marks for the letters
 # All variables in this list end with v

 &input_data
 ATOMSPHV      = 'N'
 CALCTYPEV     = 'LBFGS'
 DIAG1V        = 0   ! diagonalization to use on regular arrays (diagge.f90)
 DIAG2V        = 0   ! diagonalization to use on packed arrays (diag_dspgv.f90)
 DOSOCCUV      = 'N' ! Controls wether to calculate density of states
 EXCITEDV      = 'N' ! Determines if this is an excited state calculation
 FORMFAKV      = 'N' ! this controls if FORMFAK is executed
 JNTDOSV       = 'N' ! this controls whether excite is executed
 MATDIPOLEV    = 'N'
 NONSCFV       = 'N' ! Set to Y to do a non SCF calculation
 DFTD3V        = 'N' ! Set to Y to do include Grimmes DFT-D3 dispersion
 NONSCFFORCESV = 'N' ! Set to Y to calculate forces in a non SCF calculation
 WFGRIDV       = 'N'
 &end

Here N means NO. If Y then the calculation of a given property is requested. Note that certain calculations such as, for example, the calculation of joint density of states is often useful only at the final converged geometry.

  1. ATOMSPHV : Default is N. THis will place an atomic sphere around each nucleus and integrates electron density within the sphere. THis is a sort of population analysis and can be used to obtain local magnetic moment.

  2. CALCTYPEV: Default is ‘LBFGS’. Available choices: SCF-ONLY, CONJUGATE-GRADIENT, INTERNAL, POLARIZABILITY

    • SCF-ONLY for the SCF calculations, t
    • Polarizability for the Polarizability by finite-field using energies.
    • CONJUGATE-GRADIENT : Geometry optimization by conjugate-gradient.
    • INTERNAL : Geometry optimization by internal-coordinates.
    • VERLET : Geometry optimization by VERLET.
  3. DIAG1V = 0 ! diagonalization to use on regular arrays (diagge.f90)
    The diagonalization of matrices.
    1. DSGVX (LAPACKL: computes selected eigenvalues, and optionally eigenvectors). This is default and only a few eigenvectors are obtained.
    2. DSGVD (Default if matrix size is below 100). Uses a divide and conquer algorithm to compute eigenvectors.
    3. DSGV (This is slowest of the available) option.

  4. DIAG2V = 0 Diagonalization of Hamiltonian (using packed storage for memory savings). Set using idiag2 variable in the code. Note that the old Dirk’s singular value decomposition routine for the diagonalization has been removed. It is very very slow compared to any of the following.

    Available:

    1. DSPGVX (LAPACK: computes selected eigenvalues, and optionally eigenvectors). This is default and only a few eigenvectors are obtained.
    2. DSPGVD (Default if matrix size is below 100). Uses a divide and conquer algorithm to compute eigenvectors.
    3. DSPGV (QR- factorization. This is slowest of the available) option.

    The option 1 (DSPGVD) is the fastest if all eigenvectors are required otherwise use the default 0. * Note that the SCALAPACK is also available but you will have to build the executable by enabling SCALAPACK.

  5. DOSOCCUV = ‘N’ ! Controls whether to calculate density of states

  6. EXCITEDV = ‘N’ ! Determines if this is an excited state calculation

  7. FORMFAKV = ‘N’ ! this controls if FORMFAK is executed

  8. JNTDOSV = ‘N’ ! this controls whether excite is executed (Calculation of joint density of states).

  9. MATDIPOLEV = ‘N’ ! Set this to true during the site-specific polarizability. This will compute contributio to the dipole moment from individual atom. This is particularly useful in computation of site-specific polarizabilities. It will by itself not provide site-specific polarizability.

  10. NONSCFV = ‘N’ ! Set to Y to do a non SCF calculation

  11. DFTD3V = ‘N’ ! Set to Y to do include Grimmes DFT-D3 dispersion This will include Stefan Grimme’s empirical dispersion correction. The parameters set used for the dispersion in the NRLMOL is set for the PBE functional. Also, the zero damping scheme is used by default. Use these for optimization of non-bonded systems. For details, please refer to S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010); DOI:10.1063/1.3382344.

  12. NONSCFFORCESV = ‘N’ ! Set to Y to calculate forces in a non SCF calculation This will do a non SCF calculation. Not very useful. Sometimes you already have converged wavefunctions and you want to calculate the JOINT DOS or any post convergence property. Then it is recommended that you perform at least one SCF iteration and compute the properties of interest.

  13. WFGRIDV = ‘N’ ! When set to Y, it will generate CUBE file for 5 molecular orbitals densities around the HOMO and LUMO.