Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: Abstract#R##N##R##N# 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. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1980–1986, 2003
['Thomas E. Exner', 'Paul G. Mezey']
I am writing a research paper on a idea Ab initio quality properties for macromolecules using the ADMA approach
[{"from": "human", "value": "I am writing a research paper on a idea Ab initio quality properties for macromolecules using the ADMA approach"}, {"from": "gpt", "value": "Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: Abstract#R##N##R##N# 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 \u201cparent molecules\u201d 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\u2013Fock 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. \u00a9 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1980\u20131986, 2003"}]