GENERAL INFO
| Title: | Sample calculation |
| Program: | AMS 2021.101 |
| Author: | John Doe |
| Formula: | CH2 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 3 |
| Spin polarization: | 2 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -0.163145 | eV |
| Kinetic Energy | 0.380486 | eV |
| Coulomb (Steric+OrbInt) Energy | -0.230001 | eV |
| XC Energy | -0.428570 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -0.441230 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000000065 |
| Orthogonalized Fragments: | 0.00000043412353 |
| SCF: | 0.00000199000001 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.042271 |
| quad-xy | -0.796272 |
| quad-xz | 0.144144 |
| quad-yy | 1.264518 |
| quad-yz | -0.022432 |
| quad-zz | -1.306789 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.000000 | 2.006028 |
Timing
| Factor | |
|---|---|
| Cpu | 2.156134 |
| System | 0.944059 |
| Elapsed | 3.604233 |
Input file
Report data
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