QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

/pdf/quantum-espresso-a-modular-and-open-source-software-project-4t6vlupbeh.pdf

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

A description of the ab initio quantum chemistry package GAMESS is presented. Chemical systems containing atoms through radon 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. Emphasis is given to novel features of the program. The parallelization strategy used in the RHF, ROHF, UHF, and GVB sections of the program is described, and detailed speecup results are given. Parallel calculations can be run on ordinary workstations as well as dedicated parallel machines. © John Wiley & Sons, Inc.

General atomic and molecular electronic structure system

Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are: (1) Calculating and visualizing real space function, such as electrostatic potential and electron localization function at point, in a line, in a plane or in a spatial scope. (2) Population analysis. (3) Bond order analysis. (4) Orbital composition analysis. (5) Plot density-of-states and spectrum. (6) Topology analysis for electron density. Some other useful utilities involved in quantum chemistry studies are also provided. The built-in graph module enables the results of wavefunction analysis to be plotted directly or exported to high-quality graphic file. The program interface is very user-friendly and suitable for both research and teaching purpose. The code of Multiwfn is substantially optimized and parallelized. Its efficiency is demonstrated to be significantly higher than related programs with the same functions. Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn. The program is free of charge and open-source. Its precompiled file and source codes are available from http://multiwfn.codeplex.com.

Multiwfn: a multifunctional wavefunction analyzer.

6.2.2. Definition of Effective Properties 3064 6.3. Response Properties to Magnetic Fields 3066 6.3.1. Nuclear Shielding 3066 6.3.2. Indirect Spin−Spin Coupling 3067 6.3.3. EPR Parameters 3068 6.4. Properties of Chiral Systems 3069 6.4.1. Electronic Circular Dichroism (ECD) 3069 6.4.2. Optical Rotation (OR) 3069 6.4.3. VCD and VROA 3070 7. Continuum and Discrete Models 3071 7.1. Continuum Methods within MD and MC Simulations 3072

/pdf/quantum-mechanical-continuum-solvation-models-3edv963g14.pdf

Quantum mechanical continuum solvation models.

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

/pdf/quantum-espresso-a-modular-and-open-source-software-project-19m9o8zple.pdf

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

L'utilite de la methode est demontree via une application a quelques hydrures et cycloalcanes simples

https://works.bepress.com/mark_gordon/78/download/

Decomposition of Normal-Coordinate Vibrational Frequencies

Polyazide Chemistry: Preparation and Characterization of Te(N3)4 and [P(C6H5)4]2[Te(N3)6] and Evidence for [N(CH3)4][Te(N3)5]

https://www.onlinelibrary.wiley.com/doi/pdf/10.1002/anie.200462740

Polyazide Chemistry: The First Binary Group 6 Azides, Mo(N3)6, W(N3)6, [Mo(N3)7]−, and [W(N3)7]−, and the [NW(N3)4]− and [NMo(N3)4]− Ions

: The binary arsenic- and antimony azide species AS(N3)3, As(N3)4+, As(N3)4-, As(N3)6-, Sb(N3)3, Sb(N3)4+, Sb(N3)4- and Sb(N3)6- have previously been reported, and the crystal structures of As(N3)3, Sb(N3)3 and As(N3)6- were determined. In addition, the Lewis based stabilized species M(N3)5-LB (M=As,Sb; LB=pyridine, quinoline NH3, N2H4, NH2CN) were published. However, previous attempts to obtain the neat pentaazides of arsenic and antimony were not successful. Even at low temperatures, attempted syntheses resulted in explosions that were described as "so intense that only pulverized glass remained." Furthermore, As(N3)5 was predicted to be a "highly unstable compound," based on its analogy to AsCl5. In this paper, we wish to communicate the synthesis and characterization of neat As(N3)5 and Sb(N3)5, and their conversion to the As(N3)6 and Sb(N3)6 anions, respectively. We also report the crystal structure of P(C6H5)4Sb(N3)6.

Jerry A. Boatz

Papers

General atomic and molecular electronic structure system

Decomposition of Normal-Coordinate Vibrational Frequencies

Polyazide Chemistry: Preparation and Characterization of Te(N3)4 and [P(C6H5)4]2[Te(N3)6] and Evidence for [N(CH3)4][Te(N3)5]

Polyazide Chemistry: The First Binary Group 6 Azides, Mo(N3)6, W(N3)6, [Mo(N3)7]−, and [W(N3)7]−, and the [NW(N3)4]− and [NMo(N3)4]− Ions

Polyazide chemistry: preparation and characterization of As(N3)5, Sb(N3)5, and [P(C6H5)4][Sb(N3)6)].