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Dipole-gradient based population analysis

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As dipole gradients are readily available in the DALTON program, the population analysis basis on the Atomic Polar Tensor as suggested by Cioslowski [39,40] can be obtained from an input like

**DALTON INPUT
.RUN PROPERTIES
**WAVE FUNCTIONS
.HF
**PROPERTIES
.POPANA
*END OF DALTON

This population analysis is of course significantly more expensive than the ordinary Mulliken population analysis obtainable directly from the molecular wave functions through an input like

**DALTON INPUT
.RUN WAVE FUNCTIONS
**WAVE FUNCTIONS
.HF
*POPULATION ANALYSIS
.MULLIKEN
*END OF DALTON

Dalton Manual - Release 1.2.1