Basis set superposition error free self-consistent field method for molecular interaction in multi-component systems: Projection operator formalism
نویسندگان
چکیده
منابع مشابه
Model for the fast estimation of basis set superposition error in biomolecular systems.
Basis set superposition error (BSSE) is a significant contributor to errors in quantum-based energy functions, especially for large chemical systems with many molecular contacts such as folded proteins and protein-ligand complexes. While the counterpoise method has become a standard procedure for correcting intermolecular BSSE, most current approaches to correcting intramolecular BSSE are simpl...
متن کاملEffect of basis set superposition error on the electron density of molecular complexes
The Chemical Hamiltonian Approach ~CHA! versions of the Roothaan and Kohn–Sham equations, labeled CHA/F and CHA/DFT, respectively, have been used to obtain the basis set superposition error ~BSSE!-corrected first-order electron density of the hydrogen fluoride dimer with several basis sets. We have analyzed the effect of BSSE in terms of the electronic relaxation, i.e., the redistribution of th...
متن کاملSecond-order Møller-Plesset perturbation theory without basis set superposition error. II. Open-shell systems.
The basis set superposition error-free second-order Møller-Plesset perturbation theory of intermolecular interactions, based on the "chemical Hamiltonian approach," which has been introduced in Part I, is applied here to open-shell systems by using a new, effective computer realization. The results of the numerical examples considered (CH(4) em leader HO, NO em leader HF) showed again the perfe...
متن کاملStabilizer formalism for operator quantum error correction.
Operator quantum error correction is a recently developed theory that provides a generalized and unified framework for active error correction and passive error avoiding schemes. In this Letter, we describe these codes using the stabilizer formalism. This is achieved by adding a gauge group to stabilizer codes that defines an equivalence class between encoded states. Gauge transformations leave...
متن کاملApproximations to self-consistent field molecular wavefunctions.
Unparameterized and parameterized versions are outlined of a new method for approximating self-consistent field wavefunctions from first principles at the minimum basis set level for complex molecules containing hydrogen and first-row atoms. The Hartree-Fock self-consistent field equations for closed-shell molecules are solved, retaining all one-electron integrals, and approximating the two-ele...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2001
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1388039