Title: Sample calculation
Program: AMS 2021.101
Author: John Doe
Formula: CH2
Calculation type: Geometry optimization (Phase gas)
Method(s): DFT ( VWN )
Core Treatment : Frozen Orbital(s)
Symmetry : C(2V)


Atomic coordinates [Å] (optimized)


Charge: 0
Multiplicity: -1
Spin polarization: -2

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -0.156372 eV
Kinetic Energy 0.392107 eV
Coulomb (Steric+OrbInt) Energy -0.239315 eV
XC Energy -0.432626 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -0.436206 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000000176
Orthogonalized Fragments: 0.00003568673290
SCF: 0.00011177291080

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 -1.205773
quad-xy -0.000000
quad-xz -0.000000
quad-yy 2.175728
quad-yz 0.000000
quad-zz -0.969954


exact expectation value
Total S2 (S squared) 2.000000 2.004806


Cpu 2.181800
System 0.257084
Elapsed 2.452216

Input file

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