Description of generated files

Note “file.txt” means text file format and “file.vti” stands for VTK file format, which is compatible with ParaView. The text files start with a given grid point (x,y,z) followed by either information about the modulus of the current density f(x,y,z) or the components of the current density vector Jx,Jy,Jz.

  • MOL: contains molecular coordinates and basis functions, needed as input file for a gimic calculation
  • XDENS: contains information about the AO density and first order perturbed AO density, needed as input for a gimic calculation
  • gimic.inp: gimic input file, here either the cubic grid or a grid across a bond is specified, needed as input information for a gimic calculation
  • gimic.out: gimic output file, contains information about the integrated current strength susceptibility
  • grid.xyz: contains molecular coordinates in Ångstrøm and cube points (8) or integration plane corner points (4)
  • mol.xyz: contains molecular coordinates in Ångstrøm

closed-shell calculation:

  • acid.vti: contains information about ACID function
  • jvec.txt: contains information about a grid point x,y,z and the current density vector in that point jx, jy, jz (x,y,z, f_current(x,y,z), the point is given in bohr (it used to be in Ångstrøm)
  • jvec.vti: contains information about the current density vector function
  • jmod.txt: contains a grid point and the modulus of the current density vector function, x,y,z, f_mod(x,y,z)
  • jmod.vti: contains the signed modulus of the current density vector function

only for open-shell calculations:

  • jmodalpha.txt: contains the signed modulus of the alpha current density vector function
  • jmodalpha.vti: contains the signed modulus of the alpha current density vector function
  • jmodbeta.txt: contains the signed modulus of the beta current density vector function
  • jmodbeta.vti: contains the signed modulus of the beta current density vector function
  • jmodspindens.txt: contains the signed modulus of the difference (alpha - beta) current density vector function
  • jmodspindens.vti: contains the signed modulus of the difference (alpha - beta) current density vector function
  • jvecalpha.txt: contains information about the alpha current density vector function
  • jvecalpha.vti: contains information about the alpha current density vector function
  • jvecbeta.txt: contains information about the beta current density vector function
  • jvecbeta.vti: contains information about the beta current density vector function
  • jvecspindens.txt: contains information about the difference (alpha - beta) current density vector function
  • jvecspindens.vti: contains information about the difference (alpha - beta) current density vector function