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