GENERAL INFO
| Title: | Sample calculation |
| Program: | AMS 2021.101 |
| Author: | John Doe |
| Formula: | CH4 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( VWN ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -0.355395 | eV |
| Kinetic Energy | 0.971563 | eV |
| Coulomb (Steric+OrbInt) Energy | -0.719766 | eV |
| XC Energy | -0.805414 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -0.909013 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000000083 |
| Orthogonalized Fragments: | 0.00002808857004 |
| SCF: | 0.00019169367778 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.000208 |
| quad-xy | 0.000326 |
| quad-xz | -0.000248 |
| quad-yy | -0.000050 |
| quad-yz | -0.000139 |
| quad-zz | -0.000159 |
Timing
| Factor | |
|---|---|
| Cpu | 1.712107 |
| System | 0.712044 |
| Elapsed | 2.665370 |
Input file
Report data
This HTML file
