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Gaussian (software)
Automated Construction of Quantum–Classical Hybrid Models Arxiv:2102.09355V1 [Physics.Chem-Ph] 18 Feb 2021
Starting SCF Calculations by Superposition of Atomic Densities
D:\Doc\Workshops\2005 Molecular Modeling\Notebook Pages\Software Comparison\Summary.Wpd
Modern Quantum Chemistry with [Open]Molcas
Benchmarking and Application of Density Functional Methods In
A Summary of ERCAP Survey of the Users of Top Chemistry Codes
The Molpro Quantum Chemistry Package
Computational Chemistry
Quantum Chemical Calculations of NMR Parameters
Chem3d 17.0 User Guide Chem3d 17.0
FIESTA: the Filipino Initiative on Electronic Structure Theory and Applications
Scale QM/MM-MD Simulations and Its Application to Biomolecular Systems
GPW and GAPW
Lecture 2: Standard Software and Visualization Tools
CHAPTER I - Introduction * * * ************************************
Manual.Pdf, with the HTML Version in the Directory Molpro/Doc/Manual/Index.Html
Firefly 8.0.0 Manual
Release65:Nwchem Documentation 1 Release65:Nwchem Documentation
Top View
Introduction and Overview
BROCHURE-2011-Web.Pdf
Finite Temperature Free Energy Calculations in Nwchem: Metadynamics and Umbrella Sampling-WHAM
Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation
The Jaguar Input File
Computational Quantum Chemistry Tools.Pdf
The Python-Based Simulations of Chemistry Framework (Pyscf)
Introduction to Gaussview and Gaussian
Evaluating the Use of Spartan in Studying the Effects of Charged Lysine Residues
New Chemistry with Gaussian 16 and Gaussview 6
Igvpt2 : an Interface to Computational Chemistry Packages for Anharmonic Corrections to Vibrational Frequencies
TDDFT As a Tool in Chemistry II
QM/MM Simulations of Catalytic Reactions
Electronic Structure Calculations in Quantum Chemistry
User Manual (Pdf)
Hyperchem.Pdf
GPW (GAPW) Electronic Structure Calculations
Jaguar User's Guide
Basic Introduction of Nwchem Software Background
Implementation of Computational Chemistry As Part of the Physical Chemistry Curriculum
Jaguar User Manual
PQS Ab Initio Program Package Version 3.3
Nwchem User Documentation Release
Multi-Reference Approach to the Calculation of Photoelectron Spectra Including Spin-Orbit Coupling Gilbert Grell,1 Sergey I
The Molpro Quantum Chemistry Package
(8 July 2016) General Atomic and Molecular Electronic Structure
QMMM-Manual.0.9.Pdf
Teaching Computational Chemistry Using Computers
Section 2 - Input Description * * * *********************************
First Principles Calculations of NMR Chemical Shifts Daniel Sebastiani
Introduction to Nwchem
Sapt2020: an Ab Initio Program for Symmetry-Adapted Perturbation Theory Calculations of Intermolecular Interaction Energies. Sequential and Parallel Versions
Tutorial and User's Guide
Introduction and Overview CP2K Summer School, 19-22 June 2018
Jaguar User Manual
Modeling Molecules Under Pressure with Gaussian Potentials
Intro to Molpro
Gaussian 09W Tutorial Anintroductionto Computational Chemistryusing G09w And