scispace - formally typeset
Journal ArticleDOI

Advances in methods and algorithms in a modern quantum chemistry program package

Reads0
Chats0
TLDR
Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.
Abstract
Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package, together with illustrative timings and applications. Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.

read more

Content maybe subject to copyright    Report

Citations
More filters
Journal ArticleDOI

Sirtuin Deacetylation Mechanism and Catalytic Role of the Dynamic Cofactor Binding Loop

TL;DR: The complete deacetylation mechanism for a sirtuin enzyme is characterized, its multistep free-energy reaction profile is determined, and essential catalytic roles of the conserved dynamic cofactor binding loop are elucidated.
Journal ArticleDOI

Orbitals That Are Unrestricted in Active Pairs for Generalized Valence Bond Coupled Cluster Methods

TL;DR: An alternative unrestricted in active pairs (UAP) procedure for spin polarization in GVB-CC methods, which resembles the corresponding orbitals of unrestricted Hartree-Fock theory.
Journal ArticleDOI

Modulation of inherent dynamical tendencies of the bisabolyl cation via preorganization in epi-isozizaene synthase.

TL;DR: The relative importance of various factors controlling the product distribution for a terpene synthase are elucidated through a combination of quantum chemical, dynamics and automated docking calculations.
Journal ArticleDOI

Intramolecular Aromatic Carbenoid Insertion of Biaryldiazoacetates for the Regioselective Synthesis of Fluorenes

TL;DR: The rhodium- or copper-catalyzed intramolecular aromatic carbenoid insertion of biaryldiazoacetates offers a convenient route to fluorene carboxylates with high yields and developed catalytic conditions displayed an excellent level of regioselectivity.
Journal ArticleDOI

Exploring Structural and Optical Properties of Fluorescent Proteins by Squeezing: Modeling High-Pressure Effects on the mStrawberry and mCherry Red Fluorescent Proteins

TL;DR: The results suggest that a low quantum yield in fluorescent proteins is dynamic in nature and depends on the range of thermal motions of the chromophore and fluctuations in the H-bonding network rather than on their average structure.
References
More filters
Journal ArticleDOI

Density‐functional thermochemistry. III. The role of exact exchange

TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.

疟原虫var基因转换速率变化导致抗原变异[英]/Paul H, Robert P, Christodoulou Z, et al//Proc Natl Acad Sci U S A

宁北芳, +1 more
TL;DR: PfPMP1)与感染红细胞、树突状组胞以及胎盘的单个或多个受体作用,在黏附及免疫逃避中起关键的作�ly.
Journal ArticleDOI

General atomic and molecular electronic structure system

TL;DR: A description of the ab initio quantum chemistry package GAMESS, which can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication.
Related Papers (5)