A reformulation of the coupled perturbed self-consistent field equations entirely within a local atomic orbital density matrix-based scheme
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Reference35 articles.
1. Direct analytic SCF second derivatives and electric field properties
2. A J matrix engine for density functional theory calculations
3. Auxiliary basis sets to approximate Coulomb potentials
4. Molecular gradients and hessians implemented in density functional theory
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