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Gauge-invariant/including atomic orbital

Whereas current computational techniques based on gauge-including atomic orbitals meet the requirement of translational invariance of calculated magnetic properties, they do not necessarily guarantee current/charge conservation. On the other hand, CTOCD schemes account for the fundamental identity between these constraints, which are expressed by the same quantum mechanical sum rules. [Pg.115]

Such orbitals are known as London Atomic Orbitals (LAO) or Gauge Including/ Invariant Atomic Orbitals (GIAO). The effect is that matrix elements involving GIAOs... [Pg.252]

See other pages where Gauge-invariant/including atomic orbital is mentioned: [Pg.705] [Pg.463] [Pg.705] [Pg.463] [Pg.252] [Pg.53] [Pg.133] [Pg.61] [Pg.18] [Pg.257] [Pg.556] [Pg.366] [Pg.338] [Pg.57] [Pg.67] [Pg.71] [Pg.71] [Pg.15] [Pg.6] [Pg.214] [Pg.151] [Pg.1807] [Pg.252] [Pg.352] [Pg.520] [Pg.252] [Pg.22] [Pg.723] [Pg.109] [Pg.108] [Pg.215] [Pg.214] [Pg.317] [Pg.558] [Pg.668] [Pg.2503] [Pg.134] [Pg.234] [Pg.1490] [Pg.1588]

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Gauge Including/Invariant Atomic Orbitals

Gauge including/invariant atomic orbitals GIAO)

Gauge invariance

Gauge invariant

Gauge-included atomic orbitals

Gauge-including atomic orbital

Gauge-invariant atomic orbital

Gauge-invariant/including atomic orbital properties

Orbital gauge-including

Orbital invariance