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2010
Ab initio calculations rest on solving the Schrodinger equation; the nature of the necessary approximations determines the level of the calculation. In the simplest approach, the Hartree-Fock method, the total molecular wavefunction Ψ is approximated as a Slater determinant composed of occupied spin orbitals.
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Ab initio calculations rest on solving the Schrodinger equation; the nature of the necessary approximations determines the level of the calculation. In the simplest approach, the Hartree-Fock method, the total molecular wavefunction Ψ is approximated as a Slater determinant composed of occupied spin orbitals.
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2017
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Current Opinion in Structural Biology, 2000
Ab initio protein folding methods have been developing rapidly over the past few years and, at the last Critical assessment of methods of protein structure prediction (CASP) meeting, it was shown that important progress has been made in generating structure from sequence.
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Ab initio protein folding methods have been developing rapidly over the past few years and, at the last Critical assessment of methods of protein structure prediction (CASP) meeting, it was shown that important progress has been made in generating structure from sequence.
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Ab initio computations in atoms and molecules
IBM Journal of Research and Development, 1965The present status of ab initio computations for atomic and molecular wave functions is analyzed in this paper, with special emphasis on the work done at the IBM Research Laboratory, San Jose. The Roothaan-Hartree-Fock method has been described in detail for atomic systems.
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1999
In fields such as materials science, electronics, mechanical engineering and bioscience, not to mention physics and chemistry, the keywords “first principles” and “ab initio” have been widely used recently. The principal idea of these keywords is to regard many-atom systems as many-body systems composed of electrons and nuclei, and to treat everything ...
Kaoru Ohno +2 more
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In fields such as materials science, electronics, mechanical engineering and bioscience, not to mention physics and chemistry, the keywords “first principles” and “ab initio” have been widely used recently. The principal idea of these keywords is to regard many-atom systems as many-body systems composed of electrons and nuclei, and to treat everything ...
Kaoru Ohno +2 more
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2014
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?????????????????????? ???????????????????????????????????? ???????????????????????????? ????????, ?????????????????????????? ?????????????????????????? ?????????????????????? ???????????????? ????????????. ???????????????????? ?????????????????????????????? ???????????????? ?????????????? ???????????????? ???????????? ?????????????????? ???????????????
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Ab-Initio Potential Functions for Crystals and Ab-Initio Crystal Orbitals
1988To be able to predict crystal densities even for completely hypothetical compounds is of interest. While there are empirical methods to predict crystal densities, these methods depend only on the number and type of fragments or groups. These empirical methods are incapable of predicting differences in crystal densities between various position isomers ...
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2019
Ab initio quantum-chemical calculations were performed to investigate the interconversion barriers for the most stable glycine and ??-alanine conformers. The calculations were carried out at the HF and MP2 levels of the theory with the double split valence basis set augmented with polarisation and diffuse shells on all atoms (6???3I++G**).
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Ab initio quantum-chemical calculations were performed to investigate the interconversion barriers for the most stable glycine and ??-alanine conformers. The calculations were carried out at the HF and MP2 levels of the theory with the double split valence basis set augmented with polarisation and diffuse shells on all atoms (6???3I++G**).
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