Ab initio quality properties for macromolecules using the ADMA approach.
We describe new developments of an earlier linear scaling algorithm for ab initio quality macromolecular property calculations based on the adjustable density matrix assembler (ADMA) approach. In this approach, a large molecule is divided into fuzzy fragments, for which quantum chemical calculations can easily be done using moderate-size "parent molecules" that contain all the local interactions within a selected distance. If greater accuracy is required, a larger distance is chosen. With the present extension of this approximation, properties of the large molecules, like the electron density, the electrostatic potential, dipole moments, partial charges, and the Hartree-Fock energy are calculated. The accuracy of the method is demonstrated with test cases of medium size by comparing the ADMA results with direct quantum chemical calculations.
Exner
Thomas E
TE
Theoretische Chemische Dynamic, Fachbereich Chemie, Universität Konstanz, 78457 Konstanz, Germany.
Mezey
Paul G
PG