diff --git a/tools/cubecruncher/Makefile b/tools/cubecruncher/Makefile
new file mode 100644
index 0000000000..1a67d5e2cd
--- /dev/null
+++ b/tools/cubecruncher/Makefile
@@ -0,0 +1,33 @@
+#
+# setting for various compilers
+# files should be standard f90 + getarg / iargc
+#
+
+FC=xlf90
+FCFLAGS=-O2 -qsuffix=f=f90 -qmaxmem=128000 -bmaxdata:1000000000 -bmaxstack:128000000 
+
+FC=ifc
+FCFLAGS=-O2 -Vaxlib 
+
+FC=ifort
+FCFLAGS=-O2 
+
+FC=pgf90
+FCFLAGS=-O2 
+
+FC=g95
+FCFLAGS=-O2 
+
+EXE=-o cubecruncher.x
+
+#
+# should not require modification
+#
+cubecruncher.x: utils.f90 periodic_table.f90 cubecruncher.f90 Makefile
+	$(FC) $(FCFLAGS) $(EXE) utils.f90 periodic_table.f90 cubecruncher.f90
+
+clean:
+	rm -f *.MOD *.mod *.o core
+
+distclean:
+	rm -f *.MOD *.mod *.o core *.x
diff --git a/tools/cubecruncher/cubecruncher.f90 b/tools/cubecruncher/cubecruncher.f90
new file mode 100644
index 0000000000..cb1914b035
--- /dev/null
+++ b/tools/cubecruncher/cubecruncher.f90
@@ -0,0 +1,470 @@
+!-------------------------------------------------------------------------------
+! cubecruncher, a tool to handle cubes
+!
+! Copyright (C) 2004, Joost VandeVondele
+! 
+! This program is free software; you can redistribute it and/or
+! modify it under the terms of the GNU General Public License
+! as published by the Free Software Foundation; either version 2
+! of the License, or (at your option) any later version.
+! 
+! This program is distributed in the hope that it will be useful,
+! but WITHOUT ANY WARRANTY; without even the implied warranty of
+! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+! GNU General Public License for more details.
+! 
+! You should have received a copy of the GNU General Public License
+! along with this program; if not, write to the Free Software
+! Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
+! 
+!-------------------------------------------------------------------------------
+! Execute program without arguments to get a little help  
+! 
+! tool to handle simple Gaussian cube files 
+!   - make cubes containing less points
+!   - make cubes centered around a point
+!   - merge in coordinates 
+!   - fold atom coordinates in the box
+!
+! currently limited to
+!    - orthorombic cubes
+!    - machines with enough memory
+!    - correct inputs
+!    - tested only with Quickstep cubes
+!-------------------------------------------------------------------------------
+MODULE cubecruncher
+  IMPLICIT NONE
+  REAL, PARAMETER :: a2au = 1.0/0.5291772083 ! multiply angstrom by a2au to get bohr
+  TYPE cube_type
+     INTEGER :: npoints(3)
+     REAL, DIMENSION(:,:,:), POINTER :: grid
+     REAL    :: origin(3)
+     REAL    :: dr(3)
+     CHARACTER(LEN=80) :: title1,title2
+     INTEGER :: Natom
+     REAL, DIMENSION(:,:), POINTER :: coords
+     INTEGER, DIMENSION(:), POINTER  :: Zatom
+     REAL, DIMENSION(:), POINTER :: auxfield
+  END TYPE cube_type
+
+CONTAINS
+
+!-------------------------------------------------------------------------------
+! initializes a cube to zero
+!-------------------------------------------------------------------------------
+  SUBROUTINE init_cube(cube)
+    TYPE(cube_type), POINTER :: cube
+
+    cube%npoints=0
+    NULLIFY(cube%grid)
+    cube%origin=0.0
+    cube%dr=0.0
+    cube%title1=""
+    cube%title2=""
+    cube%Natom=0
+    NULLIFY(cube%coords)
+    NULLIFY(cube%Zatom)
+    NULLIFY(cube%auxfield)
+  END SUBROUTINE init_cube
+
+!-------------------------------------------------------------------------------
+! deallocate the internal fields of a cube, resetting stuff
+!-------------------------------------------------------------------------------
+  SUBROUTINE deallocate_cube(cube)
+    TYPE(cube_type), POINTER :: cube
+    IF (ASSOCIATED(cube%coords))   DEALLOCATE(cube%coords)
+    IF (ASSOCIATED(cube%Zatom))    DEALLOCATE(cube%Zatom)
+    IF (ASSOCIATED(cube%auxfield)) DEALLOCATE(cube%auxfield)
+    IF (ASSOCIATED(cube%grid))     DEALLOCATE(cube%grid)
+    cube%origin=0.0
+    cube%dr=0.0
+    cube%title1=""
+    cube%title2=""
+    cube%Natom=0
+    cube%npoints=0
+    DEALLOCATE(cube)
+  END SUBROUTINE deallocate_cube
+
+!-------------------------------------------------------------------------------
+! writes to an open unit in a cube respecting format
+! stride can be used to reduce the number of points that are actually written
+! notice that it just truncates the last points if stride does not divide the number
+! of actual points
+!-------------------------------------------------------------------------------
+  SUBROUTINE write_cube(cube,iunit,stride)
+    TYPE(cube_type), POINTER :: cube
+    INTEGER                  :: iunit
+    INTEGER                  :: stride
+
+    INTEGER                  :: I1,I2,I3
+
+    write(iunit,'(A80)') cube%title1
+    write(iunit,'(A80)') cube%title2
+    WRITE(iunit,'(I5,3f12.6)') cube%Natom,cube%origin
+    WRITE(iunit,'(I5,3f12.6)') cube%npoints(1)/stride,cube%dr(1)*stride,0.0,0.0
+    WRITE(iunit,'(I5,3f12.6)') cube%npoints(2)/stride,0.0,cube%dr(2)*stride,0.0
+    WRITE(iunit,'(I5,3f12.6)') cube%npoints(3)/stride,0.0,0.0,cube%dr(3)*stride
+    DO I1=1,cube%Natom
+       WRITE(iunit,'(I5,4f12.6)') cube%Zatom(I1),cube%auxfield(I1),cube%coords(:,I1)
+    ENDDO
+    DO I1=1,cube%npoints(1),stride
+       DO I2=1,cube%npoints(2),stride
+        WRITE(iunit,'(6E13.5)') (cube%grid(I1,I2,I3),I3=1,cube%npoints(3),stride)
+       ENDDO
+    ENDDO
+  END SUBROUTINE write_cube
+
+!-------------------------------------------------------------------------------
+! reads cube from an open unit to a freshly initialised cube type 
+!-------------------------------------------------------------------------------
+  SUBROUTINE read_cube(cube,iunit)
+    TYPE(cube_type), POINTER :: cube
+    INTEGER                  :: iunit
+
+    INTEGER                  :: I1,I2,I3
+    REAL                     :: dum
+
+    READ(iunit,'(A80)') cube%title1
+    READ(iunit,'(A80)') cube%title2
+    READ(iunit,'(I5,3f12.6)') cube%Natom,cube%origin
+    READ(iunit,'(I5,3f12.6)') cube%npoints(1), cube%dr(1), dum, dum
+    READ(iunit,'(I5,3f12.6)') cube%npoints(2), dum, cube%dr(2), dum
+    READ(iunit,'(I5,3f12.6)') cube%npoints(3), dum, dum, cube%dr(3)
+
+    ALLOCATE(cube%Zatom(cube%Natom))
+    ALLOCATE(cube%auxfield(cube%Natom))
+    ALLOCATE(cube%coords(3,cube%Natom))
+    ALLOCATE(cube%grid(cube%npoints(1),cube%npoints(2),cube%npoints(3)))
+
+    DO I1=1,cube%Natom
+       READ(iunit,'(I5,4f12.6)') cube%Zatom(I1),cube%auxfield(I1),cube%coords(:,I1)
+    ENDDO
+    DO I1=1,cube%npoints(1)
+       DO I2=1,cube%npoints(2)
+        READ(iunit,'(6E13.5)') (cube%grid(I1,I2,I3),I3=1,cube%npoints(3))
+       ENDDO
+    ENDDO
+  END SUBROUTINE read_cube
+
+!-------------------------------------------------------------------------------
+! reads xyz into an existing cube type, overwriting the exising atomic data 
+!-------------------------------------------------------------------------------
+  SUBROUTINE read_xyz(cube,iunit)
+    USE periodic_table, ONLY          : label2Z
+    TYPE(cube_type), POINTER :: cube
+    INTEGER                  :: iunit
+
+    INTEGER                  :: I1
+    character(LEN=2)         :: label
+
+    IF (ASSOCIATED(cube%Zatom))    DEALLOCATE(cube%Zatom)
+    IF (ASSOCIATED(cube%auxfield)) DEALLOCATE(cube%auxfield)
+    IF (ASSOCIATED(cube%coords))   DEALLOCATE(cube%coords)
+    
+    READ(iunit,*) cube%natom
+    READ(iunit,*) ! skip title
+
+    ALLOCATE(cube%Zatom(cube%Natom))
+    ALLOCATE(cube%auxfield(cube%Natom))
+    ALLOCATE(cube%coords(3,cube%Natom))
+    cube%auxfield=0.0
+
+    DO I1=1,cube%natom
+       READ(iunit,*) label,cube%coords(:,I1) 
+       cube%Zatom(I1)=label2Z(label) 
+    ENDDO
+    cube%coords=cube%coords*a2au  ! cube coords are in atomic units
+
+  END SUBROUTINE read_xyz
+
+!-------------------------------------------------------------------------------
+! fold the cube to center around a given center
+!-------------------------------------------------------------------------------
+  SUBROUTINE center_cube(cube,center)
+    TYPE(cube_type), POINTER :: cube
+    REAL, DIMENSION(3) :: center
+
+    INTEGER                  :: I1,I2,I3,O1,O2,O3
+    INTEGER, DIMENSION(3)    :: C
+
+    REAL, DIMENSION(:,:,:), POINTER :: grid
+    ALLOCATE(grid(cube%npoints(1),cube%npoints(2),cube%npoints(3)))
+
+    ! find coordinates of the lower left corner, centered around the atom
+    C=ANINT((center-cube%origin)/cube%dr)-cube%npoints/2
+    cube%origin=C*cube%dr+cube%origin
+    DO I3=1,cube%npoints(3)
+       O3=MODULO(C(3)+I3-1, cube%npoints(3))+1
+    DO I2=1,cube%npoints(2)
+       O2=MODULO(C(2)+I2-1, cube%npoints(2))+1
+    DO I1=1,cube%npoints(1)
+       O1=MODULO(C(1)+I1-1, cube%npoints(1))+1
+       grid(I1,I2,I3)=cube%grid(O1,O2,O3) 
+    ENDDO
+    ENDDO
+    ENDDO
+    cube%grid=grid
+    DEALLOCATE(grid) 
+
+  END SUBROUTINE
+
+!-------------------------------------------------------------------------------
+! folds the atoms in the cube assuming periodic boundary conditions
+! smart_hydrogen=.TRUE. means that hydrogen move to the closest heavy atoms
+! and are not really folded
+!-------------------------------------------------------------------------------
+  SUBROUTINE fold_coords(cube, smart_hydrogen)
+    USE utils, ONLY : fold
+    TYPE(cube_type), POINTER :: cube
+    LOGICAL :: smart_hydrogen 
+
+    INTEGER                  :: I1,I2,closest
+    REAL, DIMENSION(3)       :: edges,center,displ
+    REAL                     :: d2
+
+    edges=cube%dr*cube%npoints
+    center=cube%origin+edges/2.0
+
+    DO I1=1,cube%natom
+       cube%coords(:,I1)=fold(cube%coords(:,I1),center=center,edges=edges)
+    ENDDO
+
+    ! quadratic search for nearest heavy atom and move hydrogen to it
+    IF (smart_hydrogen) THEN
+       DO I1=1,cube%natom
+          IF (cube%Zatom(I1)==1) THEN
+             d2=HUGE(d2)
+             closest=-1
+             DO I2=1,cube%natom
+                IF (cube%Zatom(I2)/=1) THEN
+                   displ=fold(cube%coords(:,I1)-cube%coords(:,I2),center=(/0.0,0.0,0.0/),edges=edges) 
+                   IF (d2>SUM(displ**2)) THEN
+                      closest=I2
+                      d2=SUM(displ**2)
+                   ENDIF
+                ENDIF
+             ENDDO
+             IF (closest/=-1) THEN
+                displ=fold(cube%coords(:,I1)-cube%coords(:,closest),center=(/0.0,0.0,0.0/),edges=edges)
+                cube%coords(:,I1)=cube%coords(:,closest)+displ
+             ENDIF
+          ENDIF
+      ENDDO
+    ENDIF
+
+  END SUBROUTINE fold_coords
+
+END MODULE cubecruncher
+!-------------------------------------------------------------------------------
+! simple module to deal with the command line args
+! uses the non-Fortran getarg / iargc
+!-------------------------------------------------------------------------------
+MODULE command_line_tools
+  TYPE input_type
+    CHARACTER(LEN=200) :: cube_name_in
+    CHARACTER(LEN=200) :: cube_name_out
+    CHARACTER(LEN=200) :: xyz_name
+    LOGICAL :: do_xyz, do_center, do_fold, do_foldsmart,do_center_atom,do_center_geo
+    LOGICAL :: have_input, have_output, write_help, write_version
+    INTEGER :: atom_center, stride
+  END TYPE
+CONTAINS
+!-------------------------------------------------------------------------------
+!  initialise the input with some defaults
+!-------------------------------------------------------------------------------
+  SUBROUTINE init_input(input)
+    TYPE(input_type), INTENT(OUT) :: input
+    ! some defaults
+    input%do_xyz=.FALSE.
+    input%do_center=.FALSE.
+    input%do_center_atom=.FALSE.
+    input%do_center_geo=.FALSE.
+    input%do_fold=.FALSE.
+    input%do_foldsmart=.FALSE.
+    input%write_help=.FALSE.
+    input%write_version=.FALSE.
+    input%stride=1
+    input%have_input=.FALSE.
+    input%have_output=.FALSE.
+  END SUBROUTINE init_input
+!-------------------------------------------------------------------------------
+!  just write an informational message to the output
+!-------------------------------------------------------------------------------
+   SUBROUTINE write_help()
+      write(6,'(A80)') ""
+      write(6,'(A80)') "Usage: cubecruncher.x -i input.cube -o output.cube [options]                   " 
+      write(6,'(A80)') ""
+      write(6,'(A80)') "        transforms 'input.cube' into 'output.cube' doing                       "
+      write(6,'(A80)') "        transformations based on the specified options.                        " 
+      write(6,'(A80)') "        The following options are available and can normally                   "
+      write(6,'(A80)') "        be combined:                                                           "
+      write(6,'(A80)') ""
+      write(6,'(A80)') " -xyz coords.xyz         : merge in a xyz coordinate file                      "
+      write(6,'(A80)') "                              (e.g. for VMD usage)                             "
+      write(6,'(A80)') " -center {#|geo}         : #=1..Natom center the cube around atom #            "
+      write(6,'(A80)') "                           geo        center the cube so that the cell         "
+      write(6,'(A80)') "                              boundaries are as far as possible from the       "
+      write(6,'(A80)') "                              molecule                                         "
+      write(6,'(A80)') " -fold                   : fold atoms inside the box defined by the cube       "
+      write(6,'(A80)') " -foldsmart              : idem, but place hydrogens near heavier atoms        " 
+      write(6,'(A80)') " -stride #               : reduces resolution writing grids with stride #      " 
+      write(6,'(A80)') " -help                   : print this message                                  "
+      write(6,'(A80)') " -v                      : print a version string                              "
+      write(6,'(A80)') ""
+   END SUBROUTINE write_help
+!-------------------------------------------------------------------------------
+!  get the command line arguments 
+!-------------------------------------------------------------------------------
+  SUBROUTINE parse_command_line(input,narg)
+    TYPE(input_type), INTENT(INOUT) :: input
+    INTEGER, INTENT(OUT) :: narg
+
+    INTEGER :: I
+    INTEGER :: iargc 
+    CHARACTER(LEN=200) :: arg,nextarg
+
+    narg=iargc()
+    DO I=1,narg
+      CALL getarg(I,arg)
+      SELECT CASE(TRIM(arg))
+      CASE("-o")
+        input%have_output=.TRUE.
+        CALL getarg(I+1,input%cube_name_out)
+        WRITE(6,*) "Writing to   cube          ",TRIM(input%cube_name_out)
+      CASE("-i")
+        input%have_input=.TRUE.
+        CALL getarg(I+1,input%cube_name_in)
+        WRITE(6,*) "Reading from cube          ",TRIM(input%cube_name_in)
+      CASE("-xyz")
+        input%do_xyz=.TRUE.
+        CALL getarg(I+1,input%xyz_name)
+        WRITE(6,*) "Reading from xyz           ",TRIM(input%xyz_name)
+      CASE("-center")
+        input%do_center=.TRUE.
+        CALL getarg(I+1,nextarg)
+        IF (nextarg.EQ."geo") THEN
+            input%do_center_geo=.TRUE.
+            WRITE(6,*) "Centering around the geometric center "
+        ELSE
+            input%do_center_atom=.TRUE.
+            READ(nextarg,*) input%atom_center
+            WRITE(6,*) "Centering around atom      ",input%atom_center
+        ENDIF
+      CASE("-stride")
+        CALL getarg(I+1,nextarg)
+        READ(nextarg,*) input%stride
+        WRITE(6,*) "write cube with stride     ",input%stride
+      CASE("-fold")
+        input%do_fold=.TRUE.
+        WRITE(6,*) "Folding atoms in the cube "
+      CASE("-foldsmart")
+        input%do_foldsmart=.TRUE.
+        WRITE(6,*) "Folding atoms in the cube placing hydrogens near heavy atoms"
+      CASE("-help")
+        input%write_help=.TRUE.
+        WRITE(6,*) "Writing help message "
+      CASE("-v")
+        input%write_version=.TRUE.
+        WRITE(6,*) "Writing version number "
+      END SELECT
+    ENDDO
+  END SUBROUTINE parse_command_line
+END MODULE
+
+PROGRAM main
+   USE cubecruncher
+   USE periodic_table
+   USE command_line_tools
+   IMPLICIT NONE
+
+   TYPE(cube_type), POINTER :: cube
+
+   INTEGER :: iunit_cube_in,iunit_cube_out,iunit_xyz,narg
+   LOGICAL :: did_something
+   REAL, DIMENSION(3) :: center
+   TYPE(input_type) :: input
+  
+   CALL init_input(input)
+   CALL parse_command_line(input,narg)
+   did_something=.FALSE.
+   !
+   ! do simple checking of input and output
+   !
+   IF (input%write_version) THEN
+      write(6,*) "This is cubecruncher version 1.0"
+      did_something=.TRUE.
+   ENDIF
+   IF (input%write_help .OR. narg<1) THEN
+      CALL write_help()
+      did_something=.TRUE.
+   ENDIF
+   IF (.NOT. (input%have_input .AND. input%have_output)) THEN
+      IF (.NOT. did_something) THEN
+        write(6,*) "require the input and output cube file names"
+        write(6,*) "use the -help option for more information"
+      ENDIF
+   ELSE
+     ! init periodic table
+     CALL init_periodic_table() 
+
+     ALLOCATE(cube)
+     CALL init_cube(cube)
+     CALL init_cube(cube)
+   
+     iunit_cube_in=117
+     iunit_cube_out=118
+     iunit_xyz=119
+
+     ! read cube
+     write(6,FMT='(A)',ADVANCE="No") "Reading cube ... "
+     OPEN(iunit_cube_in,FILE=TRIM(input%cube_name_in)) 
+     CALL read_cube(cube,iunit_cube_in)
+     CLOSE(iunit_cube_in)
+     write(6,*) "Done"
+
+     IF (input%do_xyz) THEN  
+        ! read xyz
+        write(6,FMT='(A)',ADVANCE="No") "Reading xyz ... "
+        OPEN(iunit_xyz,FILE=TRIM(input%xyz_name))
+        CALL read_xyz(cube,iunit_xyz)
+        CLOSE(iunit_xyz)
+        write(6,*) "Done"
+     ENDIF
+  
+     ! fold grid around a given atom or the geometrical center of the molecule
+     IF (input%do_center) THEN
+        write(6,FMT='(A)',ADVANCE="No") "Centering cube ... "
+        IF (input%do_center_atom) THEN
+           IF (input%atom_center .LT. 1 .OR. input%atom_center.GT.cube%Natom) THEN
+              STOP "wrong atom center"
+           ENDIF
+           center=cube%coords(:,input%atom_center)
+        ENDIF
+        IF (input%do_center_geo) THEN
+           center(1)=0.5*(MINVAL(cube%coords(1,:))+MAXVAL(cube%coords(1,:)))
+           center(2)=0.5*(MINVAL(cube%coords(2,:))+MAXVAL(cube%coords(2,:)))
+           center(3)=0.5*(MINVAL(cube%coords(3,:))+MAXVAL(cube%coords(3,:)))
+        ENDIF
+        CALL center_cube(cube,center)
+        write(6,*) "Done"
+     ENDIF
+
+     ! fold atoms in box, bringing H's near their parents
+     IF (input%do_fold .OR. input%do_foldsmart) THEN
+        write(6,FMT='(A)',ADVANCE="No") "Folding coordinates ... "
+        CALL fold_coords(cube,input%do_foldsmart)
+        write(6,*) "Done"
+     ENDIF
+
+     ! final out
+     write(6,FMT='(A)',ADVANCE="No") "Writing cube ... "
+     OPEN(iunit_cube_out,FILE=TRIM(input%cube_name_out)) 
+     CALL write_cube(cube,iunit_cube_out,input%stride)
+     CLOSE(iunit_cube_out)
+     write(6,*) "Done"
+
+     ! deallocate stuff
+     CALL deallocate_cube(cube)
+
+  ENDIF
+END PROGRAM
diff --git a/tools/cubecruncher/periodic_table.f90 b/tools/cubecruncher/periodic_table.f90
new file mode 100644
index 0000000000..6943acf009
--- /dev/null
+++ b/tools/cubecruncher/periodic_table.f90
@@ -0,0 +1,1284 @@
+!-----------------------------------------------------------------------------!
+!   CP2K: A general program to perform molecular dynamics simulations         !
+!   Copyright (C) 2000  CP2K developers group                                 !
+!-----------------------------------------------------------------------------!
+!!****** cp2k/periodic_table [1.0] *
+!!
+!!   NAME
+!!     periodic_table
+!!
+!!   FUNCTION
+!!     Periodic Table related data definitions
+!!
+!!   AUTHOR
+!!     JGH
+!!
+!!   MODIFICATION HISTORY
+!!     none
+!!
+!!   SOURCE
+!******************************************************************************
+
+MODULE periodic_table
+  USE UTILS, ONLY: toupper
+  IMPLICIT NONE
+  INTEGER, PARAMETER :: dbl=KIND(0.0D0)
+
+  PRIVATE
+  PUBLIC :: init_periodic_table, ptable, atom, nelem, label2Z
+
+  TYPE atom
+     CHARACTER ( LEN = 2 ) :: symbol
+     CHARACTER ( LEN = 14 ) :: name
+     INTEGER :: number
+     REAL ( dbl ) :: amass ! average mass in formula units
+     REAL ( dbl ) :: mass ! mass of most abundant isotope in formula units
+     REAL ( dbl ) :: covalent_radius ! in Angstroms
+     REAL ( dbl ) :: vdw_radius ! in Angstroms
+     INTEGER :: e_conv ( 0:3 )
+     REAL ( dbl ) :: eht_param ( 0:3 ) ! in eV
+  END TYPE atom
+
+  INTEGER, PARAMETER :: nelem = 106
+  TYPE ( atom ) :: ptable ( 0:nelem )
+
+!!*****
+!******************************************************************************
+
+CONTAINS
+
+!-------------------------------------------------------------------------------
+! gives back the Z value for a given atom label
+!-------------------------------------------------------------------------------
+   FUNCTION label2Z(label)
+     CHARACTER(LEN=2) :: label
+     INTEGER          :: label2Z
+
+     CHARACTER(LEN=2) :: mylabel
+     INTEGER          :: I
+     mylabel=toupper(label)
+     label2Z=0
+     DO I=1,nelem
+        IF (mylabel.EQ.toupper(ptable(I)%symbol)) THEN
+           label2Z=I
+           EXIT
+        ENDIF
+     ENDDO
+   END FUNCTION label2Z
+
+!******************************************************************************
+!!****** periodic_table/init_periodic_table [1.0] *
+!!
+!!   NAME
+!!     init_periodic_table
+!!
+!!   FUNCTION
+!!     Initialization of Periodic Table related data
+!!
+!!   AUTHOR
+!!     JGH
+!!
+!!   MODIFICATION HISTORY
+!!     none
+!!
+!!   SOURCE
+!******************************************************************************
+
+SUBROUTINE init_periodic_table()
+
+    REAL(dbl), PARAMETER                     :: z = 0.0_dbl
+
+!------------------------------------------------------------------------------
+! Dummy
+
+  ptable(0) % symbol = 'X '
+  ptable(0) % name = 'Dummy'
+  ptable(0) % number = 0
+  ptable(0) % amass = z
+  ptable(0) % mass = z
+  ptable(0) % covalent_radius = z
+  ptable(0) % vdw_radius = z
+  ptable(0) % e_conv(0:3) = (/ 0, 0, 0, 0 /)
+  ptable(0) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Hydrogen
+  ptable(1) % symbol = 'H '
+  ptable(1) % name = 'Hydrogen'
+  ptable(1) % number = 1
+  ptable(1) % amass = 1.00797_dbl
+  ptable(1) % mass = 1.007825_dbl
+  ptable(1) % covalent_radius = 0.32_dbl
+  ptable(1) % vdw_radius = 1.2_dbl
+  ptable(1) % e_conv(0:3) = (/ 1, 0, 0, 0 /)
+  ptable(1) % eht_param(0:3) = (/ -13.60_dbl, z, z, z/)
+
+! Helium
+  ptable(2) % symbol = 'He'
+  ptable(2) % name = 'Helium'
+  ptable(2) % number = 2
+  ptable(2) % amass = 4.00260_dbl
+  ptable(2) % mass = 4.00260_dbl
+  ptable(2) % covalent_radius = 0.9300_dbl
+  ptable(2) % vdw_radius = z
+  ptable(2) % e_conv(0:3) = (/ 2, 0, 0, 0 /)
+  ptable(2) % eht_param(0:3) = (/ -23.40_dbl, z, z, z/)
+
+! Lithium
+  ptable(3) % symbol = 'Li'
+  ptable(3) % name = 'Lithium'
+  ptable(3) % number = 3
+  ptable(3) % amass = 6.93900_dbl
+  ptable(3) % mass = 7.01600_dbl
+  ptable(3) % covalent_radius = 1.2300_dbl
+  ptable(3) % vdw_radius = z
+  ptable(3) % e_conv(0:3) = (/ 3, 0, 0, 0 /)
+  ptable(3) % eht_param(0:3) = (/ -5.40_dbl, -3.50_dbl, z, z/)
+
+! Beryllium
+  ptable(4) % symbol = 'Be'
+  ptable(4) % name = 'Beryllium'
+  ptable(4) % number = 4
+  ptable(4) % amass = 9.01220_dbl
+  ptable(4) % mass = 9.01218_dbl
+  ptable(4) % covalent_radius = 0.9000_dbl
+  ptable(4) % vdw_radius = z
+  ptable(4) % e_conv(0:3) = (/ 4, 0, 0, 0 /)
+  ptable(4) % eht_param(0:3) = (/ -10.00_dbl, -6.00_dbl, z, z/)
+
+! Boron
+  ptable(5) % symbol = 'B '
+  ptable(5) % name = 'Boron'
+  ptable(5) % number = 5
+  ptable(5) % amass = 10.81100_dbl
+  ptable(5) % mass = 11.00931_dbl
+  ptable(5) % covalent_radius = 0.8200_dbl
+  ptable(5) % vdw_radius = z
+  ptable(5) % e_conv(0:3) = (/ 4, 1, 0, 0 /)
+  ptable(5) % eht_param(0:3) = (/ -15.20_dbl, -8.50_dbl, z, z/)
+
+! Carbon
+  ptable(6) % symbol = 'C '
+  ptable(6) % name = 'Carbon'
+  ptable(6) % number = 6
+  ptable(6) % amass = 12.01115_dbl
+  ptable(6) % mass = 12.0000_dbl
+  ptable(6) % covalent_radius = 0.7700_dbl
+  ptable(6) % vdw_radius = 1.7_dbl           ! obtained from www.webelement.com
+  ptable(6) % e_conv(0:3) = (/ 4, 2, 0, 0 /)
+  ptable(6) % eht_param(0:3) = (/ -21.40_dbl, -11.40_dbl, z, z/)
+
+! Nitrogen
+  ptable(7) % symbol = 'N '
+  ptable(7) % name = 'Nitrogen'
+  ptable(7) % number = 7
+  ptable(7) % amass = 14.00670_dbl
+  ptable(7) % mass = 14.00307_dbl
+  ptable(7) % covalent_radius = 0.7500_dbl
+  ptable(7) % vdw_radius = 1.5_dbl
+  ptable(7) % e_conv(0:3) = (/ 4, 3, 0, 0 /)
+  ptable(7) % eht_param(0:3) = (/ -26.00_dbl, -13.40_dbl, z, z/)
+
+! Oxygen
+  ptable(8) % symbol = 'O '
+  ptable(8) % name = 'Oxygen'
+  ptable(8) % number = 8
+  ptable(8) % amass = 15.99940_dbl
+  ptable(8) % mass = 15.99491_dbl
+  ptable(8) % covalent_radius = 0.7300_dbl
+  ptable(8) % vdw_radius = 1.40_dbl
+  ptable(8) % e_conv(0:3) = (/ 4, 4, 0, 0 /)
+  ptable(8) % eht_param(0:3) = (/ -32.30_dbl, -14.80_dbl, z, z/)
+
+! Fluorine
+  ptable(9) % symbol = 'F '
+  ptable(9) % name = 'Fluorine'
+  ptable(9) % number = 9
+  ptable(9) % amass = 18.99840_dbl
+  ptable(9) % mass = 18.99840_dbl
+  ptable(9) % covalent_radius = 0.7200_dbl
+  ptable(9) % vdw_radius = 1.35_dbl
+  ptable(9) % e_conv(0:3) = (/ 4, 5, 0, 0 /)
+  ptable(9) % eht_param(0:3) = (/ -40.00_dbl, -18.10_dbl, z, z/)
+
+! Neon
+  ptable(10) % symbol = 'Ne'
+  ptable(10) % name = 'Neon'
+  ptable(10) % number = 10
+  ptable(10) % amass = 20.18300_dbl
+  ptable(10) % mass = 19.99244_dbl
+  ptable(10) % covalent_radius = 0.7100_dbl
+  ptable(10) % vdw_radius = z
+  ptable(10) % e_conv(0:3) = (/ 4, 6, 0, 0 /)
+  ptable(10) % eht_param(0:3) = (/ -43.20_dbl, -20.00_dbl, z, z/)
+
+! Sodium
+  ptable(11) % symbol = 'Na'
+  ptable(11) % name = 'Sodium'
+  ptable(11) % number = 11
+  ptable(11) % amass = 22.98980_dbl
+  ptable(11) % mass = 22.9898_dbl
+  ptable(11) % covalent_radius = 1.5400_dbl
+  ptable(11) % vdw_radius = z
+  ptable(11) % e_conv(0:3) = (/ 5, 6, 0, 0 /)
+  ptable(11) % eht_param(0:3) = (/ -5.10_dbl, -3.00_dbl, z, z/)
+
+! Magnesium
+  ptable(12) % symbol = 'Mg'
+  ptable(12) % name = 'Magnesium'
+  ptable(12) % number = 12
+  ptable(12) % amass = 24.31200_dbl
+  ptable(12) % mass = 23.98504_dbl
+  ptable(12) % covalent_radius = 1.3600_dbl
+  ptable(12) % vdw_radius = z
+  ptable(12) % e_conv(0:3) = (/ 6, 6, 0, 0 /)
+  ptable(12) % eht_param(0:3) = (/ -9.00_dbl, -4.50_dbl, z, z/)
+
+! Aluminium
+  ptable(13) % symbol = 'Al'
+  ptable(13) % name = 'Aluminium'
+  ptable(13) % number = 13
+  ptable(13) % amass = 26.98153_dbl
+  ptable(13) % mass = 26.98153_dbl
+  ptable(13) % covalent_radius = 1.1800_dbl
+  ptable(13) % vdw_radius = z
+  ptable(13) % e_conv(0:3) = (/ 6, 7, 0, 0 /)
+  ptable(13) % eht_param(0:3) = (/ -12.30_dbl, -6.50_dbl, z, z/)
+
+! Silicon
+  ptable(14) % symbol = 'Si'
+  ptable(14) % name = 'Silicon'
+  ptable(14) % number = 14
+  ptable(14) % amass = 28.08600_dbl
+  ptable(14) % mass = 27.97693_dbl
+  ptable(14) % covalent_radius = 1.1100_dbl
+  ptable(14) % vdw_radius = z
+  ptable(14) % e_conv(0:3) = (/ 6, 8, 0, 0 /)
+  ptable(14) % eht_param(0:3) = (/ -17.30_dbl, -9.20_dbl, z, z/)
+
+! Phosphorus
+  ptable(15) % symbol = 'P '
+  ptable(15) % name = 'Phosphorus'
+  ptable(15) % number = 15
+  ptable(15) % amass = 30.97380_dbl
+  ptable(15) % mass = 30.97376_dbl
+  ptable(15) % covalent_radius = 1.0600_dbl
+  ptable(15) % vdw_radius = 1.9_dbl
+  ptable(15) % e_conv(0:3) = (/ 6, 9, 0, 0 /)
+  ptable(15) % eht_param(0:3) = (/ -18.60_dbl, -14.00_dbl, z, z/)
+
+! Sulfur
+  ptable(16) % symbol = 'S '
+  ptable(16) % name = 'Sulfur'
+  ptable(16) % number = 16
+  ptable(16) % amass = 32.06400_dbl
+  ptable(16) % mass = 31.97207_dbl
+  ptable(16) % covalent_radius = 1.0200_dbl
+  ptable(16) % vdw_radius = 1.85_dbl
+  ptable(16) % e_conv(0:3) = (/ 6, 10, 0, 0 /)
+  ptable(16) % eht_param(0:3) = (/ -20.00_dbl, -11.00_dbl, z, z/)
+
+! Chlorine
+  ptable(17) % symbol = 'Cl'
+  ptable(17) % name = 'Chlorine'
+  ptable(17) % number = 17
+  ptable(17) % amass = 35.45300_dbl
+  ptable(17) % mass = 34.96885_dbl
+  ptable(17) % covalent_radius = 0.9900_dbl
+  ptable(17) % vdw_radius = 1.80_dbl
+  ptable(17) % e_conv(0:3) = (/ 6, 11, 0, 0 /)
+  ptable(17) % eht_param(0:3) = (/ -26.30_dbl, -14.20_dbl, z, z/)
+
+! Argon
+  ptable(18) % symbol = 'Ar'
+  ptable(18) % name = 'Argon'
+  ptable(18) % number = 18
+  ptable(18) % amass = 39.94800_dbl
+  ptable(18) % mass = 39.94800_dbl
+  ptable(18) % covalent_radius = 0.9800_dbl
+  ptable(18) % vdw_radius = 3.83_dbl
+  ptable(18) % e_conv(0:3) = (/ 6, 12, 0, 0 /)
+  ptable(18) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Potassium
+  ptable(19) % symbol = 'K '
+  ptable(19) % name = 'Potassium'
+  ptable(19) % number = 19
+  ptable(19) % amass = 39.10200_dbl
+  ptable(19) % mass = 38.96371_dbl
+  ptable(19) % covalent_radius = 2.0300_dbl
+  ptable(19) % vdw_radius = z
+  ptable(19) % e_conv(0:3) = (/ 7, 12, 0, 0 /)
+  ptable(19) % eht_param(0:3) = (/ -4.34_dbl, -2.73_dbl, z, z/)
+
+! Calcium
+  ptable(20) % symbol = 'Ca'
+  ptable(20) % name = 'Calcium'
+  ptable(20) % number = 20
+  ptable(20) % amass = 40.08000_dbl
+  ptable(20) % mass = 39.96259_dbl
+  ptable(20) % covalent_radius = 1.7400_dbl
+  ptable(20) % vdw_radius = z
+  ptable(20) % e_conv(0:3) = (/ 8, 12, 0, 0 /)
+  ptable(20) % eht_param(0:3) = (/ -7.00_dbl, -4.00_dbl, z, z/)
+
+! Scandium
+  ptable(21) % symbol = 'Sc'
+  ptable(21) % name = 'Scandium'
+  ptable(21) % number = 21
+  ptable(21) % amass = 44.95600_dbl
+  ptable(21) % mass = 44.95592_dbl
+  ptable(21) % covalent_radius = 1.4400_dbl
+  ptable(21) % vdw_radius = z
+  ptable(21) % e_conv(0:3) = (/ 8, 12, 1, 0 /)
+  ptable(21) % eht_param(0:3) = (/ -8.87_dbl, -2.75_dbl, -8.51_dbl, z/)
+
+! Titanium
+  ptable(22) % symbol = 'Ti'
+  ptable(22) % name = 'Titanium'
+  ptable(22) % number = 22
+  ptable(22) % amass = 47.90000_dbl
+  ptable(22) % mass = 48.00000_dbl
+  ptable(22) % covalent_radius = 1.3200_dbl
+  ptable(22) % vdw_radius = z
+  ptable(22) % e_conv(0:3) = (/ 8, 12, 2, 0 /)
+  ptable(22) % eht_param(0:3) = (/ -8.97_dbl, -5.44_dbl, -10.81_dbl, z/)
+
+! Vanadium
+  ptable(23) % symbol = 'V '
+  ptable(23) % name = 'Vanadium'
+  ptable(23) % number = 23
+  ptable(23) % amass = 50.94200_dbl
+  ptable(23) % mass = 50.94400_dbl
+  ptable(23) % covalent_radius = 1.2200_dbl
+  ptable(23) % vdw_radius = z
+  ptable(23) % e_conv(0:3) = (/ 8, 12, 3, 0 /)
+  ptable(23) % eht_param(0:3) = (/ -8.81_dbl, -5.52_dbl, -11.00_dbl, z/)
+
+! Chromium
+  ptable(24) % symbol = 'Cr'
+  ptable(24) % name = 'Chromium'
+  ptable(24) % number = 24
+  ptable(24) % amass = 51.99600_dbl
+  ptable(24) % mass = 51.94050_dbl
+  ptable(24) % covalent_radius = 1.1800_dbl
+  ptable(24) % vdw_radius = z
+  ptable(24) % e_conv(0:3) = (/ 7, 12, 5, 0 /)
+  ptable(24) % eht_param(0:3) = (/ -8.66_dbl, -5.24_dbl, -11.22_dbl, z/)
+
+! Manganese
+  ptable(25) % symbol = 'Mn'
+  ptable(25) % name = 'Manganese'
+  ptable(25) % number = 25
+  ptable(25) % amass = 54.93800_dbl
+  ptable(25) % mass = 54.93810_dbl
+  ptable(25) % covalent_radius = 1.1700_dbl
+  ptable(25) % vdw_radius = z
+  ptable(25) % e_conv(0:3) = (/ 8, 12, 5, 0 /)
+  ptable(25) % eht_param(0:3) = (/ -9.75_dbl, -5.89_dbl, -11.67_dbl, z/)
+
+! Iron
+  ptable(26) % symbol = 'Fe'
+  ptable(26) % name = 'Iron'
+  ptable(26) % number = 26
+  ptable(26) % amass = 55.84700_dbl
+  ptable(26) % mass = 55.93490_dbl
+  ptable(26) % covalent_radius = 1.1700_dbl
+  ptable(26) % vdw_radius = z
+  ptable(26) % e_conv(0:3) = (/ 8, 12, 6, 0 /)
+  ptable(26) % eht_param(0:3) = (/ -9.10_dbl, -5.32_dbl, -12.60_dbl, z/)
+
+! Cobalt
+  ptable(27) % symbol = 'Co'
+  ptable(27) % name = 'Cobalt'
+  ptable(27) % number = 27
+  ptable(27) % amass = 58.93300_dbl
+  ptable(27) % mass = 58.93320_dbl
+  ptable(27) % covalent_radius = 1.1600_dbl
+  ptable(27) % vdw_radius = z
+  ptable(27) % e_conv(0:3) = (/ 8, 12, 7, 0 /)
+  ptable(27) % eht_param(0:3) = (/ -9.21_dbl, -5.29_dbl, -13.18_dbl, z/)
+
+! Nickel
+  ptable(28) % symbol = 'Ni'
+  ptable(28) % name = 'Nickel'
+  ptable(28) % number = 28
+  ptable(28) % amass = 58.71000_dbl
+  ptable(28) % mass = 57.93530_dbl
+  ptable(28) % covalent_radius = 1.1500_dbl
+  ptable(28) % vdw_radius = z
+  ptable(28) % e_conv(0:3) = (/ 8, 12, 8, 0 /)
+  ptable(28) % eht_param(0:3) = (/ -9.17_dbl, -5.15_dbl, -13.49_dbl, z/)
+
+! Copper
+  ptable(29) % symbol = 'Cu'
+  ptable(29) % name = 'Copper'
+  ptable(29) % number = 29
+  ptable(29) % amass = 63.54000_dbl
+  ptable(29) % mass = 63.20000_dbl
+  ptable(29) % covalent_radius = 1.1700_dbl
+  ptable(29) % vdw_radius = z
+  ptable(29) % e_conv(0:3) = (/ 7, 12, 10, 0 /)
+  ptable(29) % eht_param(0:3) = (/ -11.40_dbl, -6.06_dbl, -14.00_dbl, z/)
+
+! Zinc
+  ptable(30) % symbol = 'Zn'
+  ptable(30) % name = 'Zinc'
+  ptable(30) % number = 30
+  ptable(30) % amass = 65.37000_dbl
+  ptable(30) % mass = 63.92910_dbl
+  ptable(30) % covalent_radius = 1.2500_dbl
+  ptable(30) % vdw_radius = z
+  ptable(30) % e_conv(0:3) = (/ 8, 12, 10, 0 /)
+  ptable(30) % eht_param(0:3) = (/ -12.41_dbl, -6.53_dbl, z, z/)
+
+! Gallium
+  ptable(31) % symbol = 'Ga'
+  ptable(31) % name = 'Gallium'
+  ptable(31) % number = 31
+  ptable(31) % amass = 69.72000_dbl
+  ptable(31) % mass = 68.92570_dbl
+  ptable(31) % covalent_radius = 1.2600_dbl
+  ptable(31) % vdw_radius = z
+  ptable(31) % e_conv(0:3) = (/ 8, 13, 10, 0 /)
+  ptable(31) % eht_param(0:3) = (/ -14.58_dbl, -6.75_dbl, z, z/)
+
+! Germanium
+  ptable(32) % symbol = 'Ge'
+  ptable(32) % name = 'Germanium'
+  ptable(32) % number = 32
+  ptable(32) % amass = 72.59000_dbl
+  ptable(32) % mass = 73.92140_dbl
+  ptable(32) % covalent_radius = 1.2200_dbl
+  ptable(32) % vdw_radius = z
+  ptable(32) % e_conv(0:3) = (/ 8, 14, 10, 0 /)
+  ptable(32) % eht_param(0:3) = (/ -16.00_dbl, -9.00_dbl, z, z/)
+
+! Arsenic
+  ptable(33) % symbol = 'As'
+  ptable(33) % name = 'Arsenic'
+  ptable(33) % number = 33
+  ptable(33) % amass = 74.92200_dbl
+  ptable(33) % mass = 74.92160_dbl
+  ptable(33) % covalent_radius = 1.2000_dbl
+  ptable(33) % vdw_radius = 2.0_dbl
+  ptable(33) % e_conv(0:3) = (/ 8, 15, 10, 0 /)
+  ptable(33) % eht_param(0:3) = (/ -16.22_dbl, -12.16_dbl, z, z/)
+
+! Selenium
+  ptable(34) % symbol = 'Se'
+  ptable(34) % name = 'Selenium'
+  ptable(34) % number = 34
+  ptable(34) % amass = 78.96000_dbl
+  ptable(34) % mass = 79.91650_dbl
+  ptable(34) % covalent_radius = 1.1600_dbl
+  ptable(34) % vdw_radius = 2.00_dbl
+  ptable(34) % e_conv(0:3) = (/ 8, 16, 10, 0 /)
+  ptable(34) % eht_param(0:3) = (/ -20.50_dbl, -14.40_dbl, z, z/)
+
+! Bromine
+  ptable(35) % symbol = 'Br'
+  ptable(35) % name = 'Bromine'
+  ptable(35) % number = 35
+  ptable(35) % amass = 79.90900_dbl
+  ptable(35) % mass = 78.91830_dbl
+  ptable(35) % covalent_radius = 1.1400_dbl
+  ptable(35) % vdw_radius = 1.95_dbl
+  ptable(35) % e_conv(0:3) = (/ 8, 17, 10, 0 /)
+  ptable(35) % eht_param(0:3) = (/ -22.07_dbl, -13.10_dbl, z, z/)
+
+! Krypton
+  ptable(36) % symbol = 'Kr'
+  ptable(36) % name = 'Krypton'
+  ptable(36) % number = 36
+  ptable(36) % amass = 83.80000_dbl
+  ptable(36) % mass = 84.00000_dbl
+  ptable(36) % covalent_radius = 1.1200_dbl
+  ptable(36) % vdw_radius = z
+  ptable(36) % e_conv(0:3) = (/ 8, 18, 10, 0 /)
+  ptable(36) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Rubidium
+  ptable(37) % symbol = 'Rb'
+  ptable(37) % name = 'Rubidium'
+  ptable(37) % number = 37
+  ptable(37) % amass = 85.47000_dbl
+  ptable(37) % mass = 84.91170_dbl
+  ptable(37) % covalent_radius = 2.1600_dbl
+  ptable(37) % vdw_radius = z
+  ptable(37) % e_conv(0:3) = (/ 9, 18, 10, 0 /)
+  ptable(37) % eht_param(0:3) = (/ -4.18_dbl, -2.60_dbl, z, z/)
+
+! Strontium
+  ptable(38) % symbol = 'Sr'
+  ptable(38) % name = 'Strontium'
+  ptable(38) % number = 38
+  ptable(38) % amass = 87.62000_dbl
+  ptable(38) % mass = 87.90560_dbl
+  ptable(38) % covalent_radius = 1.9100_dbl
+  ptable(38) % vdw_radius = z
+  ptable(38) % e_conv(0:3) = (/ 10, 18, 10, 0 /)
+  ptable(38) % eht_param(0:3) = (/ -6.62_dbl, -3.92_dbl, z, z/)
+
+! Yttrium
+  ptable(39) % symbol = 'Y '
+  ptable(39) % name = 'Yttrium'
+  ptable(39) % number = 39
+  ptable(39) % amass = 88.90500_dbl
+  ptable(39) % mass = 88.90590_dbl
+  ptable(39) % covalent_radius = 1.6200_dbl
+  ptable(39) % vdw_radius = z
+  ptable(39) % e_conv(0:3) = (/ 10, 18, 11, 0 /)
+  ptable(39) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Zirconium
+  ptable(40) % symbol = 'Zr'
+  ptable(40) % name = 'Zirconium'
+  ptable(40) % number = 40
+  ptable(40) % amass = 91.22000_dbl
+  ptable(40) % mass = 89.90430_dbl
+  ptable(40) % covalent_radius = 1.4500_dbl
+  ptable(40) % vdw_radius = z
+  ptable(40) % e_conv(0:3) = (/ 10, 18, 12, 0 /)
+  ptable(40) % eht_param(0:3) = (/ -8.00_dbl, -5.40_dbl, -10.20_dbl, z/)
+
+! Niobium
+  ptable(41) % symbol = 'Nb'
+  ptable(41) % name = 'Niobium'
+  ptable(41) % number = 41
+  ptable(41) % amass = 92.90600_dbl
+  ptable(41) % mass = 92.90600_dbl
+  ptable(41) % covalent_radius = 1.3400_dbl
+  ptable(41) % vdw_radius = z
+  ptable(41) % e_conv(0:3) = (/ 9, 18, 14, 0 /)
+  ptable(41) % eht_param(0:3) = (/ -10.10_dbl, -6.86_dbl, -12.10_dbl, z/)
+
+! Molybdenum
+  ptable(42) % symbol = 'Mo'
+  ptable(42) % name = 'Molybdenum'
+  ptable(42) % number = 42
+  ptable(42) % amass = 95.94000_dbl
+  ptable(42) % mass = 97.90550_dbl
+  ptable(42) % covalent_radius = 1.3000_dbl
+  ptable(42) % vdw_radius = z
+  ptable(42) % e_conv(0:3) = (/ 9, 18, 15, 0 /)
+  ptable(42) % eht_param(0:3) = (/ -8.34_dbl, -5.25_dbl, -10.50_dbl, z/)
+
+! Technetium
+  ptable(43) % symbol = 'Tc'
+  ptable(43) % name = 'Technetium'
+  ptable(43) % number = 43
+  ptable(43) % amass = 98.90600_dbl
+  ptable(43) % mass = 98.90600_dbl
+  ptable(43) % covalent_radius = 1.2700_dbl
+  ptable(43) % vdw_radius = z
+  ptable(43) % e_conv(0:3) = (/ 9, 18, 16, 0 /)
+  ptable(43) % eht_param(0:3) = (/ -10.07_dbl, -5.40_dbl, -12.82_dbl, z/)
+
+! Ruthenium
+  ptable(44) % symbol = 'Ru'
+  ptable(44) % name = 'Ruthenium'
+  ptable(44) % number = 44
+  ptable(44) % amass = 101.07000_dbl
+  ptable(44) % mass = 101.90370_dbl
+  ptable(44) % covalent_radius = 1.2500_dbl
+  ptable(44) % vdw_radius = z
+  ptable(44) % e_conv(0:3) = (/ 9, 18, 17, 0 /)
+  ptable(44) % eht_param(0:3) = (/ -10.40_dbl, -6.87_dbl, -14.90_dbl, z/)
+
+! Rhodium
+  ptable(45) % symbol = 'Rh'
+  ptable(45) % name = 'Rhodium'
+  ptable(45) % number = 45
+  ptable(45) % amass = 102.90500_dbl
+  ptable(45) % mass = 102.90480_dbl
+  ptable(45) % covalent_radius = 1.2500_dbl
+  ptable(45) % vdw_radius = z
+  ptable(45) % e_conv(0:3) = (/ 9, 18, 18, 0 /)
+  ptable(45) % eht_param(0:3) = (/ -8.09_dbl, -4.57_dbl, -12.50_dbl, z/)
+
+! Palladium
+  ptable(46) % symbol = 'Pd'
+  ptable(46) % name = 'Palladium'
+  ptable(46) % number = 46
+  ptable(46) % amass = 106.40000_dbl
+  ptable(46) % mass = 105.90320_dbl
+  ptable(46) % covalent_radius = 1.2800_dbl
+  ptable(46) % vdw_radius = z
+  ptable(46) % e_conv(0:3) = (/ 8, 18, 20, 0 /)
+  ptable(46) % eht_param(0:3) = (/ -7.32_dbl, -3.75_dbl, -12.02_dbl, z/)
+
+! Silver
+  ptable(47) % symbol = 'Ag'
+  ptable(47) % name = 'Silver'
+  ptable(47) % number = 47
+  ptable(47) % amass = 107.87000_dbl
+  ptable(47) % mass = 106.90509_dbl
+  ptable(47) % covalent_radius = 1.3400_dbl
+  ptable(47) % vdw_radius = z
+  ptable(47) % e_conv(0:3) = (/ 9, 18, 20, 0 /)
+  ptable(47) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Cadmium
+  ptable(48) % symbol = 'Cd'
+  ptable(48) % name = 'Cadmium'
+  ptable(48) % number = 48
+  ptable(48) % amass = 112.40000_dbl
+  ptable(48) % mass = 113.90360_dbl
+  ptable(48) % covalent_radius = 1.4800_dbl
+  ptable(48) % vdw_radius = z
+  ptable(48) % e_conv(0:3) = (/ 10, 18, 20, 0 /)
+  ptable(48) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Indium
+  ptable(49) % symbol = 'In'
+  ptable(49) % name = 'Indium'
+  ptable(49) % number = 49
+  ptable(49) % amass = 114.82000_dbl
+  ptable(49) % mass = 114.90410_dbl
+  ptable(49) % covalent_radius = 1.4400_dbl
+  ptable(49) % vdw_radius = z
+  ptable(49) % e_conv(0:3) = (/ 10, 19, 20, 0 /)
+  ptable(49) % eht_param(0:3) = (/ -12.60_dbl, -6.19_dbl, z, z/)
+
+! Tin
+  ptable(50) % symbol = 'Sn'
+  ptable(50) % name = 'Tin'
+  ptable(50) % number = 50
+  ptable(50) % amass = 118.69000_dbl
+  ptable(50) % mass = 120.00000_dbl
+  ptable(50) % covalent_radius = 1.4100_dbl
+  ptable(50) % vdw_radius = z
+  ptable(50) % e_conv(0:3) = (/ 10, 20, 20, 0 /)
+  ptable(50) % eht_param(0:3) = (/ -16.16_dbl, -8.32_dbl, z, z/)
+
+! Antimony
+  ptable(51) % symbol = 'Sb'
+  ptable(51) % name = 'Antimony'
+  ptable(51) % number = 51
+  ptable(51) % amass = 121.75000_dbl
+  ptable(51) % mass = 120.90380_dbl
+  ptable(51) % covalent_radius = 1.4000_dbl
+  ptable(51) % vdw_radius = 2.2_dbl
+  ptable(51) % e_conv(0:3) = (/ 10, 21, 20, 0 /)
+  ptable(51) % eht_param(0:3) = (/ -18.80_dbl, -11.70_dbl, z, z/)
+
+! Tellurium
+  ptable(52) % symbol = 'Te'
+  ptable(52) % name = 'Tellurium'
+  ptable(52) % number = 52
+  ptable(52) % amass = 127.60000_dbl
+  ptable(52) % mass = 129.90670_dbl
+  ptable(52) % covalent_radius = 1.3600_dbl
+  ptable(52) % vdw_radius = 2.20_dbl
+  ptable(52) % e_conv(0:3) = (/ 10, 22, 20, 0 /)
+  ptable(52) % eht_param(0:3) = (/ -20.80_dbl, -13.20_dbl, z, z/)
+
+! Iodine
+  ptable(53) % symbol = 'I '
+  ptable(53) % name = 'Iodine'
+  ptable(53) % number = 53
+  ptable(53) % amass = 126.90440_dbl
+  ptable(53) % mass = 126.90440_dbl
+  ptable(53) % covalent_radius = 1.3300_dbl
+  ptable(53) % vdw_radius = 2.15_dbl
+  ptable(53) % e_conv(0:3) = (/ 10, 23, 20, 0 /)
+  ptable(53) % eht_param(0:3) = (/ -18.00_dbl, -12.70_dbl, z, z/)
+
+! Xenon
+  ptable(54) % symbol = 'Xe'
+  ptable(54) % name = 'Xenon'
+  ptable(54) % number = 54
+  ptable(54) % amass = 131.30000_dbl
+  ptable(54) % mass = 131.90420_dbl
+  ptable(54) % covalent_radius = 1.3100_dbl
+  ptable(54) % vdw_radius = z
+  ptable(54) % e_conv(0:3) = (/ 10, 24, 20, 0 /)
+  ptable(54) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Cesium
+  ptable(55) % symbol = 'Cs'
+  ptable(55) % name = 'Cesium'
+  ptable(55) % number = 55
+  ptable(55) % amass = 132.90500_dbl
+  ptable(55) % mass = 132.90510_dbl
+  ptable(55) % covalent_radius = 2.3500_dbl
+  ptable(55) % vdw_radius = z
+  ptable(55) % e_conv(0:3) = (/ 11, 24, 20, 0 /)
+  ptable(55) % eht_param(0:3) = (/ -3.88_dbl, -2.49_dbl, z, z/)
+
+! Barium
+  ptable(56) % symbol = 'Ba'
+  ptable(56) % name = 'Barium'
+  ptable(56) % number = 56
+  ptable(56) % amass = 137.34000_dbl
+  ptable(56) % mass = 137.90500_dbl
+  ptable(56) % covalent_radius = 1.9800_dbl
+  ptable(56) % vdw_radius = z
+  ptable(56) % e_conv(0:3) = (/ 12, 24, 20, 0 /)
+  ptable(56) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Lantanum
+  ptable(57) % symbol = 'La'
+  ptable(57) % name = 'Lantanum'
+  ptable(57) % number = 57
+  ptable(57) % amass = 138.91000_dbl
+  ptable(57) % mass = 138.90610_dbl
+  ptable(57) % covalent_radius = 1.6900_dbl
+  ptable(57) % vdw_radius = z
+  ptable(57) % e_conv(0:3) = (/ 12, 24, 21, 0 /)
+  ptable(57) % eht_param(0:3) = (/ -7.67_dbl, -5.01_dbl, -8.21_dbl, z/)
+
+! Cerium
+  ptable(58) % symbol = 'Ce'
+  ptable(58) % name = 'Cerium'
+  ptable(58) % number = 58
+  ptable(58) % amass = 140.12000_dbl
+  ptable(58) % mass = 139.90530_dbl
+  ptable(58) % covalent_radius = 1.6500_dbl
+  ptable(58) % vdw_radius = z
+  ptable(58) % e_conv(0:3) = (/ 12, 24, 20, 2 /)
+  ptable(58) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Praseodymium
+  ptable(59) % symbol = 'Pr'
+  ptable(59) % name = 'Praseodymium'
+  ptable(59) % number = 59
+  ptable(59) % amass = 140.90700_dbl
+  ptable(59) % mass = 140.90740_dbl
+  ptable(59) % covalent_radius = 1.6500_dbl
+  ptable(59) % vdw_radius = z
+  ptable(59) % e_conv(0:3) = (/ 12, 24, 20, 3 /)
+  ptable(59) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Neodymium
+  ptable(60) % symbol = 'Nd'
+  ptable(60) % name = 'Neodymium'
+  ptable(60) % number = 60
+  ptable(60) % amass = 144.24000_dbl
+  ptable(60) % mass = 141.90750_dbl
+  ptable(60) % covalent_radius = 1.6400_dbl
+  ptable(60) % vdw_radius = z
+  ptable(60) % e_conv(0:3) = (/ 12, 24, 20, 4 /)
+  ptable(60) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Promethium
+  ptable(61) % symbol = 'Pm'
+  ptable(61) % name = 'Promethium'
+  ptable(61) % number = 61
+  ptable(61) % amass = 144.91300_dbl
+  ptable(61) % mass = 144.91300_dbl
+  ptable(61) % covalent_radius = 1.6300_dbl
+  ptable(61) % vdw_radius = z
+  ptable(61) % e_conv(0:3) = (/ 12, 24, 20, 5 /)
+  ptable(61) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Samarium
+  ptable(62) % symbol = 'Sm'
+  ptable(62) % name = 'Samarium'
+  ptable(62) % number = 62
+  ptable(62) % amass = 150.35000_dbl
+  ptable(62) % mass = 151.91950_dbl
+  ptable(62) % covalent_radius = 1.6200_dbl
+  ptable(62) % vdw_radius = z
+  ptable(62) % e_conv(0:3) = (/ 12, 24, 20, 6 /)
+  ptable(62) % eht_param(0:3) = (/ -4.86_dbl, -4.86_dbl, -6.06_dbl, &
+          -11.28_dbl/)
+
+! Europium
+  ptable(63) % symbol = 'Eu'
+  ptable(63) % name = 'Europium'
+  ptable(63) % number = 63
+  ptable(63) % amass = 151.96000_dbl
+  ptable(63) % mass = 152.92090_dbl
+  ptable(63) % covalent_radius = 1.8500_dbl
+  ptable(63) % vdw_radius = z
+  ptable(63) % e_conv(0:3) = (/ 12, 24, 20, 7 /)
+  ptable(63) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Gadolinium
+  ptable(64) % symbol = 'Gd'
+  ptable(64) % name = 'Gadolinium'
+  ptable(64) % number = 64
+  ptable(64) % amass = 157.25000_dbl
+  ptable(64) % mass = 157.92410_dbl
+  ptable(64) % covalent_radius = 1.6100_dbl
+  ptable(64) % vdw_radius = z
+  ptable(64) % e_conv(0:3) = (/ 12, 24, 21, 7 /)
+  ptable(64) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Terbium
+  ptable(65) % symbol = 'Tb'
+  ptable(65) % name = 'Terbium'
+  ptable(65) % number = 65
+  ptable(65) % amass = 158.92400_dbl
+  ptable(65) % mass = 158.92500_dbl
+  ptable(65) % covalent_radius = 1.5900_dbl
+  ptable(65) % vdw_radius = z
+  ptable(65) % e_conv(0:3) = (/ 12, 24, 20, 9 /)
+  ptable(65) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Dysprosium
+  ptable(66) % symbol = 'Dy'
+  ptable(66) % name = 'Dysprosium'
+  ptable(66) % number = 66
+  ptable(66) % amass = 162.50000_dbl
+  ptable(66) % mass = 163.92880_dbl
+  ptable(66) % covalent_radius = 1.5900_dbl
+  ptable(66) % vdw_radius = z
+  ptable(66) % e_conv(0:3) = (/ 12, 24, 20, 10 /)
+  ptable(66) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Holmium
+  ptable(67) % symbol = 'Ho'
+  ptable(67) % name = 'Holmium'
+  ptable(67) % number = 67
+  ptable(67) % amass = 164.93000_dbl
+  ptable(67) % mass = 164.93000_dbl
+  ptable(67) % covalent_radius = 1.5800_dbl
+  ptable(67) % vdw_radius = z
+  ptable(67) % e_conv(0:3) = (/ 12, 24, 20, 11 /)
+  ptable(67) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Erbium
+  ptable(68) % symbol = 'Er'
+  ptable(68) % name = 'Erbium'
+  ptable(68) % number = 68
+  ptable(68) % amass = 167.26000_dbl
+  ptable(68) % mass = 165.93040_dbl
+  ptable(68) % covalent_radius = 1.5700_dbl
+  ptable(68) % vdw_radius = z
+  ptable(68) % e_conv(0:3) = (/ 12, 24, 20, 12 /)
+  ptable(68) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Thulium
+  ptable(69) % symbol = 'Tm'
+  ptable(69) % name = 'Thulium'
+  ptable(69) % number = 69
+  ptable(69) % amass = 168.93400_dbl
+  ptable(69) % mass = 168.93440_dbl
+  ptable(69) % covalent_radius = 1.5600_dbl
+  ptable(69) % vdw_radius = z
+  ptable(69) % e_conv(0:3) = (/ 12, 24, 20, 13 /)
+  ptable(69) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Ytterbium
+  ptable(70) % symbol = 'Yb'
+  ptable(70) % name = 'Ytterbium'
+  ptable(70) % number = 70
+  ptable(70) % amass = 173.04000_dbl
+  ptable(70) % mass = 173.93900_dbl
+  ptable(70) % covalent_radius = 1.5600_dbl
+  ptable(70) % vdw_radius = z
+  ptable(70) % e_conv(0:3) = (/ 12, 24, 20, 14 /)
+  ptable(70) % eht_param(0:3) = (/ -5.35_dbl, -5.35_dbl, -5.21_dbl, &
+          -13.86_dbl/)
+
+! Lutetium
+  ptable(71) % symbol = 'Lu'
+  ptable(71) % name = 'Lutetium'
+  ptable(71) % number = 71
+  ptable(71) % amass = 174.97000_dbl
+  ptable(71) % mass = 174.94090_dbl
+  ptable(71) % covalent_radius = 1.5600_dbl
+  ptable(71) % vdw_radius = z
+  ptable(71) % e_conv(0:3) = (/ 12, 24, 21, 14 /)
+  ptable(71) % eht_param(0:3) = (/ -6.05_dbl, -6.05_dbl, -5.12_dbl, &
+          -22.40_dbl/)
+
+! Hafnium
+  ptable(72) % symbol = 'Hf'
+  ptable(72) % name = 'Hafnium'
+  ptable(72) % number = 72
+  ptable(72) % amass = 178.49000_dbl
+  ptable(72) % mass = 179.94680_dbl
+  ptable(72) % covalent_radius = 1.4400_dbl
+  ptable(72) % vdw_radius = z
+  ptable(72) % e_conv(0:3) = (/ 12, 24, 22, 14 /)
+  ptable(72) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Tantalum
+  ptable(73) % symbol = 'Ta'
+  ptable(73) % name = 'Tantalum'
+  ptable(73) % number = 73
+  ptable(73) % amass = 180.94800_dbl
+  ptable(73) % mass = 180.94800_dbl
+  ptable(73) % covalent_radius = 1.3400_dbl
+  ptable(73) % vdw_radius = z
+  ptable(73) % e_conv(0:3) = (/ 12, 24, 23, 14 /)
+  ptable(73) % eht_param(0:3) = (/ -10.10_dbl, -6.86_dbl, -12.10_dbl, z/)
+
+! Tungsten
+  ptable(74) % symbol = 'W '
+  ptable(74) % name = 'Tungsten'
+  ptable(74) % number = 74
+  ptable(74) % amass = 183.85000_dbl
+  ptable(74) % mass = 183.95100_dbl
+  ptable(74) % covalent_radius = 1.3000_dbl
+  ptable(74) % vdw_radius = z
+  ptable(74) % e_conv(0:3) = (/ 12, 24, 24, 14 /)
+  ptable(74) % eht_param(0:3) = (/ -8.26_dbl, -5.17_dbl, -10.37_dbl, z/)
+
+! Rhenium
+  ptable(75) % symbol = 'Re'
+  ptable(75) % name = 'Rhenium'
+  ptable(75) % number = 75
+  ptable(75) % amass = 186.20000_dbl
+  ptable(75) % mass = 186.95600_dbl
+  ptable(75) % covalent_radius = 1.2800_dbl
+  ptable(75) % vdw_radius = z
+  ptable(75) % e_conv(0:3) = (/ 12, 24, 25, 14 /)
+  ptable(75) % eht_param(0:3) = (/ -9.36_dbl, -5.96_dbl, -12.66_dbl, z/)
+
+! Osmium
+  ptable(76) % symbol = 'Os'
+  ptable(76) % name = 'Osmium'
+  ptable(76) % number = 76
+  ptable(76) % amass = 190.20000_dbl
+  ptable(76) % mass = 192.00000_dbl
+  ptable(76) % covalent_radius = 1.2600_dbl
+  ptable(76) % vdw_radius = z
+  ptable(76) % e_conv(0:3) = (/ 12, 24, 26, 14 /)
+  ptable(76) % eht_param(0:3) = (/ -8.17_dbl, -4.81_dbl, -11.84_dbl, z/)
+
+! Iridium
+  ptable(77) % symbol = 'Ir'
+  ptable(77) % name = 'Iridium'
+  ptable(77) % number = 77
+  ptable(77) % amass = 192.20000_dbl
+  ptable(77) % mass = 192.96330_dbl
+  ptable(77) % covalent_radius = 1.2700_dbl
+  ptable(77) % vdw_radius = z
+  ptable(77) % e_conv(0:3) = (/ 12, 24, 27, 14 /)
+  ptable(77) % eht_param(0:3) = (/ -11.36_dbl, -4.50_dbl, -12.17_dbl, z/)
+
+! Platinum
+  ptable(78) % symbol = 'Pt'
+  ptable(78) % name = 'Platinum'
+  ptable(78) % number = 78
+  ptable(78) % amass = 195.09000_dbl
+  ptable(78) % mass = 194.96480_dbl
+  ptable(78) % covalent_radius = 1.3000_dbl
+  ptable(78) % vdw_radius = z
+  ptable(78) % e_conv(0:3) = (/ 11, 24, 29, 14 /)
+  ptable(78) % eht_param(0:3) = (/ -9.077_dbl, -5.475_dbl, -12.59_dbl, &
+          z/)
+
+! Gold
+  ptable(79) % symbol = 'Au'
+  ptable(79) % name = 'Gold'
+  ptable(79) % number = 79
+  ptable(79) % amass = 196.96700_dbl
+  ptable(79) % mass = 196.96660_dbl
+  ptable(79) % covalent_radius = 1.3400_dbl
+  ptable(79) % vdw_radius = z
+  ptable(79) % e_conv(0:3) = (/ 11, 24, 30, 14 /)
+  ptable(79) % eht_param(0:3) = (/ -10.92_dbl, -5.55_dbl, -15.076_dbl, &
+          z/)
+
+! Mercury
+  ptable(80) % symbol = 'Hg'
+  ptable(80) % name = 'Mercury'
+  ptable(80) % number = 80
+  ptable(80) % amass = 200.59000_dbl
+  ptable(80) % mass = 201.97060_dbl
+  ptable(80) % covalent_radius = 1.4900_dbl
+  ptable(80) % vdw_radius = z
+  ptable(80) % e_conv(0:3) = (/ 12, 24, 30, 14 /)
+  ptable(80) % eht_param(0:3) = (/ -13.68_dbl, -8.47_dbl, -17.50_dbl, z/)
+
+! Thallium
+  ptable(81) % symbol = 'Tl'
+  ptable(81) % name = 'Thallium'
+  ptable(81) % number = 81
+  ptable(81) % amass = 204.37000_dbl
+  ptable(81) % mass = 204.97450_dbl
+  ptable(81) % covalent_radius = 1.4800_dbl
+  ptable(81) % vdw_radius = z
+  ptable(81) % e_conv(0:3) = (/ 12, 25, 30, 14 /)
+  ptable(81) % eht_param(0:3) = (/ -11.60_dbl, -5.80_dbl, z, z/)
+
+! Lead
+  ptable(82) % symbol = 'Pb'
+  ptable(82) % name = 'Lead'
+  ptable(82) % number = 82
+  ptable(82) % amass = 207.19000_dbl
+  ptable(82) % mass = 207.97660_dbl
+  ptable(82) % covalent_radius = 1.4700_dbl
+  ptable(82) % vdw_radius = z
+  ptable(82) % e_conv(0:3) = (/ 12, 26, 30, 14 /)
+  ptable(82) % eht_param(0:3) = (/ -15.70_dbl, -8.00_dbl, z, z/)
+
+! Bismuth
+  ptable(83) % symbol = 'Bi'
+  ptable(83) % name = 'Bismuth'
+  ptable(83) % number = 83
+  ptable(83) % amass = 208.98000_dbl
+  ptable(83) % mass = 208.98040_dbl
+  ptable(83) % covalent_radius = 1.4600_dbl
+  ptable(83) % vdw_radius = z
+  ptable(83) % e_conv(0:3) = (/ 12, 27, 30, 14 /)
+  ptable(83) % eht_param(0:3) = (/ -15.19_dbl, -7.79_dbl, z, z/)
+
+! Polonium
+  ptable(84) % symbol = 'Po'
+  ptable(84) % name = 'Polonium'
+  ptable(84) % number = 84
+  ptable(84) % amass = 209.98290_dbl
+  ptable(84) % mass = 209.98290_dbl
+  ptable(84) % covalent_radius = 1.4600_dbl
+  ptable(84) % vdw_radius = z
+  ptable(84) % e_conv(0:3) = (/ 12, 28, 30, 14 /)
+  ptable(84) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Astatine
+  ptable(85) % symbol = 'At'
+  ptable(85) % name = 'Astatine'
+  ptable(85) % number = 85
+  ptable(85) % amass = 209.98700_dbl
+  ptable(85) % mass = 209.98700_dbl
+  ptable(85) % covalent_radius = 1.4500_dbl
+  ptable(85) % vdw_radius = z
+  ptable(85) % e_conv(0:3) = (/ 12, 29, 30, 14 /)
+  ptable(85) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Radon
+  ptable(86) % symbol = 'Rn'
+  ptable(86) % name = 'Radon'
+  ptable(86) % number = 86
+  ptable(86) % amass = 222.01750_dbl
+  ptable(86) % mass = 222.01750_dbl
+  ptable(86) % covalent_radius = z
+  ptable(86) % vdw_radius = z
+  ptable(86) % e_conv(0:3) = (/ 12, 30, 30, 14 /)
+  ptable(86) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Francium
+  ptable(87) % symbol = 'Fr'
+  ptable(87) % name = 'Francium'
+  ptable(87) % number = 87
+  ptable(87) % amass = 223.01980_dbl
+  ptable(87) % mass = 223.01980_dbl
+  ptable(87) % covalent_radius = z
+  ptable(87) % vdw_radius = z
+  ptable(87) % e_conv(0:3) = (/ 13, 30, 30, 14 /)
+  ptable(87) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Radium
+  ptable(88) % symbol = 'Ra'
+  ptable(88) % name = 'Radium'
+  ptable(88) % number = 88
+  ptable(88) % amass = 226.02540_dbl
+  ptable(88) % mass = 226.02540_dbl
+  ptable(88) % covalent_radius = z
+  ptable(88) % vdw_radius = z
+  ptable(88) % e_conv(0:3) = (/ 14, 30, 30, 14 /)
+  ptable(88) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Actinium
+  ptable(89) % symbol = 'Ac'
+  ptable(89) % name = 'Actinium'
+  ptable(89) % number = 89
+  ptable(89) % amass = 227.02780_dbl
+  ptable(89) % mass = 227.02780_dbl
+  ptable(89) % covalent_radius = z
+  ptable(89) % vdw_radius = z
+  ptable(89) % e_conv(0:3) = (/ 14, 30, 31, 14 /)
+  ptable(89) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Thorium
+  ptable(90) % symbol = 'Th'
+  ptable(90) % name = 'Thorium'
+  ptable(90) % number = 90
+  ptable(90) % amass = 232.03810_dbl
+  ptable(90) % mass = 232.03810_dbl
+  ptable(90) % covalent_radius = 1.6500_dbl
+  ptable(90) % vdw_radius = z
+  ptable(90) % e_conv(0:3) = (/ 14, 30, 32, 14 /)
+  ptable(90) % eht_param(0:3) = (/ -5.39_dbl, -5.39_dbl, -10.11_dbl, &
+          -9.64_dbl/)
+
+! Proctactinium
+  ptable(91) % symbol = 'Pa'
+  ptable(91) % name = 'Proctactinium'
+  ptable(91) % number = 91
+  ptable(91) % amass = 231.03590_dbl
+  ptable(91) % mass = 231.03590_dbl
+  ptable(91) % covalent_radius = z
+  ptable(91) % vdw_radius = z
+  ptable(91) % e_conv(0:3) = (/ 14, 30, 31, 16 /)
+  ptable(91) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Uranium
+  ptable(92) % symbol = 'U '
+  ptable(92) % name = 'Uranium'
+  ptable(92) % number = 92
+  ptable(92) % amass = 238.05080_dbl
+  ptable(92) % mass = 238.05080_dbl
+  ptable(92) % covalent_radius = 1.4200_dbl
+  ptable(92) % vdw_radius = z
+  ptable(92) % e_conv(0:3) = (/ 14, 30, 31, 17 /)
+  ptable(92) % eht_param(0:3) = (/ -5.50_dbl, -5.50_dbl, -9.19_dbl, &
+          -10.62_dbl/)
+
+! Neptunium
+  ptable(93) % symbol = 'Np'
+  ptable(93) % name = 'Neptunium'
+  ptable(93) % number = 93
+  ptable(93) % amass = 237.04820_dbl
+  ptable(93) % mass = 237.04820_dbl
+  ptable(93) % covalent_radius = z
+  ptable(93) % vdw_radius = z
+  ptable(93) % e_conv(0:3) = (/ 14, 30, 31, 18 /)
+  ptable(93) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Plutonium
+  ptable(94) % symbol = 'Pu'
+  ptable(94) % name = 'Plutonium'
+  ptable(94) % number = 94
+  ptable(94) % amass = 244.0640_dbl
+  ptable(94) % mass = 244.0640_dbl
+  ptable(94) % covalent_radius = z
+  ptable(94) % vdw_radius = z
+  ptable(94) % e_conv(0:3) = (/ 14, 30, 30, 20 /)
+  ptable(94) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Americum
+  ptable(95) % symbol = 'Am'
+  ptable(95) % name = 'Americum'
+  ptable(95) % number = 95
+  ptable(95) % amass = 243.0614_dbl
+  ptable(95) % mass = 243.0614_dbl
+  ptable(95) % covalent_radius = z
+  ptable(95) % vdw_radius = z
+  ptable(95) % e_conv(0:3) = (/ 14, 30, 30, 21 /)
+  ptable(95) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Curium
+  ptable(96) % symbol = 'Cm'
+  ptable(96) % name = 'Curium'
+  ptable(96) % number = 96
+  ptable(96) % amass = 247.0700_dbl
+  ptable(96) % mass = 247.0700_dbl
+  ptable(96) % covalent_radius = z
+  ptable(96) % vdw_radius = z
+  ptable(96) % e_conv(0:3) = (/ 14, 30, 31, 21 /)
+  ptable(96) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Berkelium
+  ptable(97) % symbol = 'Bk'
+  ptable(97) % name = 'Berkelium'
+  ptable(97) % number = 97
+  ptable(97) % amass = 251.0800_dbl
+  ptable(97) % mass = 251.0800_dbl
+  ptable(97) % covalent_radius = z
+  ptable(97) % vdw_radius = z
+  ptable(97) % e_conv(0:3) = (/ 14, 30, 31, 22 /)
+  ptable(97) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Californium
+  ptable(98) % symbol = 'Cf'
+  ptable(98) % name = 'Californium'
+  ptable(98) % number = 98
+  ptable(98) % amass = 252.0820_dbl
+  ptable(98) % mass = 252.0820_dbl
+  ptable(98) % covalent_radius = z
+  ptable(98) % vdw_radius = z
+  ptable(98) % e_conv(0:3) = (/ 14, 30, 30, 24 /)
+  ptable(98) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Einsteinium
+  ptable(99) % symbol = 'Es'
+  ptable(99) % name = 'Einsteinium'
+  ptable(99) % number = 99
+  ptable(99) % amass = 252.0829_dbl
+  ptable(99) % mass = 252.0829_dbl
+  ptable(99) % covalent_radius = z
+  ptable(99) % vdw_radius = z
+  ptable(99) % e_conv(0:3) = (/ 14, 30, 30, 25 /)
+  ptable(99) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Fermium
+  ptable(100) % symbol = 'Fm'
+  ptable(100) % name = 'Fermium'
+  ptable(100) % number = 100
+  ptable(100) % amass = 257.0950_dbl
+  ptable(100) % mass = 257.0950_dbl
+  ptable(100) % covalent_radius = z
+  ptable(100) % vdw_radius = z
+  ptable(100) % e_conv(0:3) = (/ 14, 30, 30, 26 /)
+  ptable(100) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Mendelevium
+  ptable(101) % symbol = 'Md'
+  ptable(101) % name = 'Mendelevium'
+  ptable(101) % number = 101
+  ptable(101) % amass = 256.0000_dbl
+  ptable(101) % mass = 256.0000_dbl
+  ptable(101) % covalent_radius = z
+  ptable(101) % vdw_radius = z
+  ptable(101) % e_conv(0:3) = (/ 14, 30, 30, 27 /)
+  ptable(101) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Nobelium
+  ptable(102) % symbol = 'No'
+  ptable(102) % name = 'Nobelium'
+  ptable(102) % number = 102
+  ptable(102) % amass = 254.0000_dbl
+  ptable(102) % mass = 254.0000_dbl
+  ptable(102) % covalent_radius = z
+  ptable(102) % vdw_radius = z
+  ptable(102) % e_conv(0:3) = (/ 14, 30, 30, 28 /)
+  ptable(102) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Lawrencium
+  ptable(103) % symbol = 'Lr'
+  ptable(103) % name = 'Lawrencium'
+  ptable(103) % number = 103
+  ptable(103) % amass = 257.0000_dbl
+  ptable(103) % mass = 257.0000_dbl
+  ptable(103) % covalent_radius = z
+  ptable(103) % vdw_radius = z
+  ptable(103) % e_conv(0:3) = (/ 14, 30, 31, 28 /)
+  ptable(103) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Unnilquadium
+  ptable(104) % symbol = 'Uq'
+  ptable(104) % name = 'Unnilquadium'
+  ptable(104) % number = 104
+  ptable(104) % amass = 261.0000_dbl
+  ptable(104) % mass = 261.0000_dbl
+  ptable(104) % covalent_radius = z
+  ptable(104) % vdw_radius = z
+  ptable(104) % e_conv(0:3) = (/ 14, 30, 32, 28 /)
+  ptable(104) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Unnilpentium
+  ptable(105) % symbol = 'Up'
+  ptable(105) % name = 'Unnilpentium'
+  ptable(105) % number = 105
+  ptable(105) % amass = 262.0000_dbl
+  ptable(105) % mass = 262.0000_dbl
+  ptable(105) % covalent_radius = z
+  ptable(105) % vdw_radius = z
+  ptable(105) % e_conv(0:3) = (/ 14, 30, 33, 28 /)
+  ptable(105) % eht_param(0:3) = (/ z, z, z, z/)
+
+! Unnilhexium
+  ptable(106) % symbol = 'Uh'
+  ptable(106) % name = 'Unnilhexium'
+  ptable(106) % number = 106
+  ptable(106) % amass = 263.0000_dbl
+  ptable(106) % mass = 263.0000_dbl
+  ptable(106) % covalent_radius = z
+  ptable(106) % vdw_radius = z
+  ptable(106) % e_conv(0:3) = (/ 14, 30, 34, 28 /)
+  ptable(106) % eht_param(0:3) = (/ z, z, z, z/)
+
+END SUBROUTINE init_periodic_table
+
+!!*****
+!******************************************************************************
+
+END MODULE periodic_table
+
+!******************************************************************************
diff --git a/tools/cubecruncher/utils.f90 b/tools/cubecruncher/utils.f90
new file mode 100644
index 0000000000..a37fa50200
--- /dev/null
+++ b/tools/cubecruncher/utils.f90
@@ -0,0 +1,32 @@
+!-------------------------------------------------------------------------------
+! some utils to convert and do simple stuff
+!-------------------------------------------------------------------------------
+MODULE utils
+  IMPLICIT NONE
+CONTAINS
+!-------------------------------------------------------------------------------
+! upcases a string
+!-------------------------------------------------------------------------------
+   FUNCTION toupper(label) RESULT(RES)
+     CHARACTER(LEN=*) :: label
+     CHARACTER(LEN=LEN(label)) ::  RES
+     INTEGER I,J
+     DO I=1,LEN(label)
+       J=INDEX("the quick brown fox jumps over the lazy dog",label(I:I))
+       SELECT CASE(J)
+       CASE (0)
+         RES(I:I)=label(I:I)
+       CASE DEFAULT
+         RES(I:I)="THE QUICK BROWN FOX JUMPS OVER THE LAZY DOG"(J:J)
+       END SELECT
+     ENDDO
+   END FUNCTION toupper
+!-------------------------------------------------------------------------------
+! folds the coordates into a box with edges and center (not origin) 
+!-------------------------------------------------------------------------------
+   FUNCTION fold(coords,center,edges)
+     REAL, DIMENSION(3) :: fold,coords,center,edges
+     fold=coords-edges*ANINT((1.0/edges)*(coords-center))
+   END FUNCTION
+END MODULE
+