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RHO |
electron density |
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L |
Laplacian of Rho |
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KEG |
Lagrangian kinetic energy density |
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KEK |
Hamiltonian kinetic energy density |
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VIR |
Virial Field Function |
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EOA |
Energy of atom |
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I |
Missing Information Function |
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R(-1) |
Average value of Rho/r |
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R1 |
Average value of Rho*r |
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R2 |
Average value of Rho*(r^2) |
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R4 |
Average value of Rho*(r^4) |
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GR(-1) |
Average value of Grad(Rho)*(Vector R)/r |
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GR0 |
Average value of Grad(Rho)*(Vector R) |
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GR1 |
Average value of Grad(Rho)*(Vector R)*r |
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GR2 |
Average value of Grad(Rho)*(Vector R)*(r^2) |
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ELX |
Electric Dipole (x) |
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ELY |
Electric Dipole (y) |
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ELZ |
Electric Dipole (z) |
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VNEO |
Attraction of density A by nucleus A |
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VNEOC |
Attraction of density A by nucleus A (corr.) |
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VNET |
Attraction of density A by all nuclei |
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VNETC |
Attraction of density A by all nuclei (corr.) |
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EHF |
Hartree-Fock Energy |
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VREPC |
Potential energy of repulsion (corr.) |
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VTOT |
Total potential energy of atom |
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QXX |
Atomic Quadruple Moment Tensor (xx) |
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QXY |
Atomic Quadruple Moment Tensor (xy) |
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QXZ |
Atomic Quadruple Moment Tensor (xz) |
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QYY |
Atomic Quadruple Moment Tensor (yy) |
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QYZ |
Atomic Quadruple Moment Tensor (yz) |
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QZZ |
Atomic Quadruple Moment Tensor (zz) |
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FAXA |
Force exerted on nucleus A by density of A (x) |
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FAYA |
Force exerted on nucleus A by density of A (y) |
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FAZA |
Force exerted on nucleus A by density of A (z) |
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FBXA |
Force exerted on all nuclei by density of A (x) |
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FBYA |
Force exerted on all nuclei by density of A (y) |
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FBZA |
Force exerted on all nuclei by density of A (z) |
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RHO*L |
Rho * Laplacian |
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VOL1 |
Total integrated volume (0.001 au isosurface) |
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VOL2 |
Total integrated volume (0.002 au isosurface ) |
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NVOL1 |
Electron density over integrated volume (0.001 au isosurface) |
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NVOL2 |
Electron density over integrated volume (0.002 au isosurface) |
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VIRBAS |
Basin Virial |
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VIRSURF |
Surface Virial |
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ERFX |
Ehrenfest force (x) |
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ERFY |
Ehrenfest force (y) |
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ERFZ |
Ehrenfest force (z) |
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OVERLAP |
Atomic Overlap Matrix (0.5*n*(n+1) properties, where n is the no. of molecular orbitals) |