Density Functional Theory calculations at the University of Texas al El Paso
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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