Journal ArticleDOI
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
Reads0
Chats0
TLDR
In this paper, a modified basis set of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions were defined for use with the 6.31G and 6.311G basis sets.Abstract:
Standard sets of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions (f functions) are defined for use with the 6‐31G and 6‐311G basis sets. Preliminary applications of the modified basis sets to the calculation of the bond energy and hydrogenation energy of N2 illustrate that these functions can be very important in the accurate computation of reaction energies.read more
Citations
More filters
Journal ArticleDOI
Identification of the Key Parameters for Horizontal Transition Dipole Orientation in Fluorescent and TADF Organic Light-Emitting Diodes.
Francisco Tenopala-Carmona,Francisco Tenopala-Carmona,Oliver S Lee,Ettore Crovini,Ana M Neferu,Caroline Murawski,Yoann Olivier,Eli Zysman-Colman,Malte C. Gather,Malte C. Gather +9 more
TL;DR: In this paper, a meta-analysis of 203 published emitter systems was conducted and combined with density-functional theory calculations to identify parameters linked to emissive transition dipole moment (TDM) orientation.
Journal ArticleDOI
Assessment of Various Density Functionals and Basis Sets for the Calculation of Molecular Anharmonic Force Fields
TL;DR: In this article, a wide variety of basis sets and exchange-correlation functionals for harmonic and fundamental frequencies, equilibrium, and ground-state rotational constants, and thermodynamic functions beyond the rigid rotor-harmonic oscillator (RRHO) approximation are assessed.
Journal ArticleDOI
Tailoring metal-organic frameworks for CO2 capture: the amino effect.
TL;DR: In this study, the interaction between CO(2) and aliphatic and aromatic amines has been characterized by quantum mechanical methods (MP2), focusing attention both on species already reported in MOFs and on new amine-based linkers to inspire the rational synthesis of new high-capacity MOFs.
Journal ArticleDOI
Conformations of Chiral α,β-Unsaturated Sulfoxides and Their Complexes with Lewis Acids. An ab Initio Study
TL;DR: The rotational potential energy surface (PES) of methyl vinyl sulfoxide (1) was calculated at MP2/6-31+G*, B3LYP/ 6-311+G, B3lyP/3-21G*, MP2 2/3/21G, PM3, and AM 1 as discussed by the authors.
Journal ArticleDOI
Molecular dynamics simulation of mixed matrix nanocomposites containing polyimide and polyhedral oligomeric silsesquioxane (POSS)
Yin Yani,Monica H. Lamm +1 more
TL;DR: In this article, the effect of functional group on the glass transition temperature of mixed matrix blends containing polyimide (PI) and polyhedral oligomeric silsesquioxanes (POSS) is studied with atomistic molecular dynamics simulation.
References
More filters
Journal ArticleDOI
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
TL;DR: In this article, a contract Gaussian basis set (6•311G) was developed by optimizing exponents and coefficients at the Mo/ller-Plesset (MP) second-order level for the ground states of first-row atoms.
Journal ArticleDOI
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
TL;DR: In this article, two extended basis sets (termed 5-31G and 6 -31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine.
Journal ArticleDOI
The influence of polarization functions on molecular orbital hydrogenation energies
P. C. Hariharan,John A. Pople +1 more
TL;DR: In this paper, a split-valence extended gaussian basis set was used to obtain the LCAO-MO-SCF energies of closed shell species with two non-hydrogen atoms.
Journal ArticleDOI
Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
TL;DR: In this article, an extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first row atoms carbon to fluorine, where each inner shell is represented by a single basis function taken as a sum of four Gaussians and each valence orbital is split into inner and outer parts described by three and one Gaussian function, respectively.
Journal ArticleDOI
Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals
TL;DR: In this article, a least square representation of Slater-type atomic orbitals as a sum of Gaussian-type orbitals is presented, where common Gaussian exponents are shared between Slater−type 2s and 2p functions.