Input files

It is advised to create your own CLUSTER files if you are really interested in learning NRLMOL.
Following CLUSTER inputs are listed for reference.


  • CLUSTER input file for H atom:
    GGA-PBE*GGA-PBE            # Exchange-correlation paramterization
    GRP                        # Point group of system 
    1                          # No. of atoms 
    0.0 0.0  0.0    1  ALL    # x,y,z coordinates, Atomic number, ALL means all electron
    0.0 1.000                 # Charge and Moment
     Spherical atomic calculation. Input auto generated by Perl script, 
                    Rajendra Zope, EL Paso, TX 79912. Wed Feb  6 15:17:59 CST 2008
    



  • CLUSTER input file for He atom:
    GGA-PBE*GGA-PBE            # Exchange-correlation paramterization
    GRP                        # Point group of system 
    1                          # No. of atoms 
    0.0 0.0  0.0    2  ALL    # x,y,z coordinates, Atomic number, ALL means all electron
    0.0 2.000                 # Charge and Moment  (Not a ground state!)
     Spherical atomic calculation. Input auto generated by Perl script, 
                    Rajendra Zope, EL Paso, TX 79912. Wed Feb  6 15:17:59 CST 2008
    



  • CLUSTER input file for Li atom:
    GGA-PBE*GGA-PBE            # Exchange-correlation paramterization
    GRP                        # Point group of system 
    1                          # No. of atoms 
    0.0 0.0  0.0    3  ALL    # x,y,z coordinates, Atomic number, ALL means all electron
    0.0 3.000                 # Charge and Moment
     Spherical atomic calculation. Input auto generated by Perl script, 
                    Rajendra Zope, EL Paso, TX 79912. Wed Feb  6 15:17:59 CST 2008
    



  • CLUSTER input file for Be atom:
    GGA-PBE*GGA-PBE            # Exchange-correlation paramterization
    GRP                        # Point group of system 
    1                          # No. of atoms 
    0.0 0.0  0.0    4  ALL    # x,y,z coordinates, Atomic number, ALL means all electron
    0.0 0.000                 # Charge and Moment
     Spherical atomic calculation. Input auto generated by Perl script, 
                    Rajendra Zope, EL Paso, TX 79912. Wed Feb  6 15:17:59 CST 2008
    



  • CLUSTER input file for B atom:
    GGA-PBE*GGA-PBE            # Exchange-correlation paramterization
    GRP                        # Point group of system 
    1                          # No. of atoms 
    0.0 0.0  0.0    5  ALL    # x,y,z coordinates, Atomic number, ALL means all electron
    0.0 1.000                 # Charge and Moment
     Spherical atomic calculation. Input auto generated by Perl script, 
                    Rajendra Zope, EL Paso, TX 79912. Wed Feb  6 15:17:59 CST 2008
    



  • CLUSTER input file for C atom:
    GGA-PBE*GGA-PBE            # Exchange-correlation paramterization
    GRP                        # Point group of system 
    1                          # No. of atoms 
    0.0 0.0  0.0    6  ALL    # x,y,z coordinates, Atomic number, ALL means all electron
    0.0 2.000                 # Charge and Moment
     Spherical atomic calculation. Input auto generated by Perl script, 
                    Rajendra Zope, EL Paso, TX 79912. Wed Feb  6 15:17:59 CST 2008
    



  • CLUSTER input file for N atom:
    GGA-PBE*GGA-PBE            # Exchange-correlation paramterization
    GRP                        # Point group of system 
    1                          # No. of atoms 
    0.0 0.0  0.0    7  ALL    # x,y,z coordinates, Atomic number, ALL means all electron
    0.0 3.000                 # Charge and Moment
     Spherical atomic calculation. Input auto generated by Perl script, 
                    Rajendra Zope, EL Paso, TX 79912. Wed Feb  6 15:17:59 CST 2008
    



  • CLUSTER input file for O atom:
    GGA-PBE*GGA-PBE            # Exchange-correlation paramterization
    GRP                        # Point group of system 
    1                          # No. of atoms 
    0.0 0.0  0.0    8  ALL    # x,y,z coordinates, Atomic number, ALL means all electron
    0.0 2.000                 # Charge and Moment
     Spherical atomic calculation. Input auto generated by Perl script, 
                    Rajendra Zope, EL Paso, TX 79912. Wed Feb  6 15:17:59 CST 2008
    



  • CLUSTER input file for F atom:
    GGA-PBE*GGA-PBE            # Exchange-correlation paramterization
    GRP                        # Point group of system 
    1                          # No. of atoms 
    0.0 0.0  0.0    9  ALL    # x,y,z coordinates, Atomic number, ALL means all electron
    0.0 1.000                 # Charge and Moment
     Spherical atomic calculation. Input auto generated by Perl script, 
                    Rajendra Zope, EL Paso, TX 79912. Wed Feb  6 15:17:59 CST 2008
    



  • CLUSTER input file for Ne atom:
    GGA-PBE*GGA-PBE            # Exchange-correlation paramterization
    GRP                        # Point group of system 
    1                          # No. of atoms 
    0.0 0.0  0.0   10  ALL    # x,y,z coordinates, Atomic number, ALL means all electron
    0.0  0.000                 # Charge and Moment
     Spherical atomic calculation. Input auto generated by Perl script, 
                    Rajendra Zope, EL Paso, TX 79912. Wed Feb  6 15:17:59 CST 2008
    



  • CLUSTER input file for Na atom:
    GGA-PBE*GGA-PBE            # Exchange-correlation paramterization
    GRP                        # Point group of system 
    1                          # No. of atoms 
    0.0 0.0  0.0   11  ALL    # x,y,z coordinates, Atomic number, ALL means all electron
    0.0  1.000                 # Charge and Moment
     Spherical atomic calculation. Input auto generated by Perl script, 
                    Rajendra Zope, EL Paso, TX 79912. Wed Feb  6 15:17:59 CST 2008
    



  • CLUSTER input file for Mg atom:
    GGA-PBE*GGA-PBE            # Exchange-correlation paramterization
    GRP                        # Point group of system 
    1                          # No. of atoms 
    0.0 0.0  0.0   12  ALL    # x,y,z coordinates, Atomic number, ALL means all electron
    0.0  0.000                 # Charge and Moment
     Spherical atomic calculation. Input auto generated by Perl script, 
                    Rajendra Zope, EL Paso, TX 79912. Wed Feb  6 15:17:59 CST 2008
    



  • CLUSTER input file for Al atom:
    GGA-PBE*GGA-PBE            # Exchange-correlation paramterization
    GRP                        # Point group of system 
    1                          # No. of atoms 
    0.0 0.0  0.0   13  ALL    # x,y,z coordinates, Atomic number, ALL means all electron
    0.0 01.000                 # Charge and Moment
     Spherical atomic calculation. Input auto generated by Perl script, 
                    Rajendra Zope, EL Paso, TX 79912. Wed Feb  6 15:17:59 CST 2008
    



  • CLUSTER input file for Si atom:
    GGA-PBE*GGA-PBE            # Exchange-correlation paramterization
    GRP                        # Point group of system 
    1                          # No. of atoms 
    0.0 0.0  0.0   14  ALL    # x,y,z coordinates, Atomic number, ALL means all electron
    0.0  2.000                 # Charge and Moment
     Spherical atomic calculation. Input auto generated by Perl script, 
                    Rajendra Zope, EL Paso, TX 79912. Wed Feb  6 15:17:59 CST 2008
    



  • CLUSTER input file for P atom:
    GGA-PBE*GGA-PBE            # Exchange-correlation paramterization
    GRP                        # Point group of system 
    1                          # No. of atoms 
    0.0 0.0  0.0   15  ALL    # x,y,z coordinates, Atomic number, ALL means all electron
    0.0  3.000                 # Charge and Moment
     Spherical atomic calculation. Input auto generated by Perl script, 
                    Rajendra Zope, EL Paso, TX 79912. Wed Feb  6 15:17:59 CST 2008
    



  • CLUSTER input file for S atom:
    GGA-PBE*GGA-PBE            # Exchange-correlation paramterization
    GRP                        # Point group of system 
    1                          # No. of atoms 
    0.0 0.0  0.0   16  ALL    # x,y,z coordinates, Atomic number, ALL means all electron
    0.0  2.000                 # Charge and Moment
     Spherical atomic calculation. Input auto generated by Perl script, 
                    Rajendra Zope, EL Paso, TX 79912. Wed Feb  6 15:17:59 CST 2008
    



  • CLUSTER input file for Cl atom:
    GGA-PBE*GGA-PBE            # Exchange-correlation paramterization
    GRP                        # Point group of system 
    1                          # No. of atoms 
    0.0 0.0  0.0   17  ALL    # x,y,z coordinates, Atomic number, ALL means all electron
    0.0  1.000                 # Charge and Moment
     Spherical atomic calculation. Input auto generated by Perl script, 
                    Rajendra Zope, EL Paso, TX 79912. Wed Feb  6 15:17:59 CST 2008
    



  • CLUSTER input file for Ar atom:
    GGA-PBE*GGA-PBE            # Exchange-correlation paramterization
    GRP                        # Point group of system 
    1                          # No. of atoms 
    0.0 0.0  0.0   18  ALL    # x,y,z coordinates, Atomic number, ALL means all electron
    0.0  0.000                 # Charge and Moment
     Spherical atomic calculation. Input auto generated by Perl script, 
                    Rajendra Zope, EL Paso, TX 79912. Wed Feb  6 15:17:59 CST 2008