GENERAL INFO
| Title: | Sample calculation |
| Program: | AMS 2021.101 |
| Author: | John Doe |
| Formula: | CH4 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | 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 | -0.343169 | eV |
| Kinetic Energy | 0.872157 | eV |
| Coulomb (Steric+OrbInt) Energy | -0.636694 | eV |
| XC Energy | -0.748108 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -0.855814 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000000208 |
| Orthogonalized Fragments: | 0.00011885200132 |
| SCF: | 0.00073432047219 |
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 | 0.000770 |
| quad-xy | -0.001750 |
| quad-xz | 0.001306 |
| quad-yy | -0.002685 |
| quad-yz | 0.000850 |
| quad-zz | 0.001915 |
Timing
| Factor | |
|---|---|
| Cpu | 1.632102 |
| System | 0.704044 |
| Elapsed | 2.513060 |
Input file
Report data
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