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 calculationXDENS
: contains information about the AO density and first order perturbed AO density, needed as input for a gimic calculationgimic.inp
: gimic input file, here either the cubic grid or a grid across a bond is specified, needed as input information for a gimic calculationgimic.out
: gimic output file, contains information about the integrated current strength susceptibilitygrid.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 functionjvec.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 functionjmod.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 functionjmodalpha.vti
: contains the signed modulus of the alpha current density vector functionjmodbeta.txt
: contains the signed modulus of the beta current density vector functionjmodbeta.vti
: contains the signed modulus of the beta current density vector functionjmodspindens.txt
: contains the signed modulus of the difference (alpha - beta) current density vector functionjmodspindens.vti
: contains the signed modulus of the difference (alpha - beta) current density vector functionjvecalpha.txt
: contains information about the alpha current density vector functionjvecalpha.vti
: contains information about the alpha current density vector functionjvecbeta.txt
: contains information about the beta current density vector functionjvecbeta.vti
: contains information about the beta current density vector functionjvecspindens.txt
: contains information about the difference (alpha - beta) current density vector functionjvecspindens.vti
: contains information about the difference (alpha - beta) current density vector function