Science » Chemistry » Computational » Ab Initio and Density Functional (index): Computational Chemistry Comparison and Benchmark Database, Modern Methods and Algorithms of Quantum Chemistry: Proceedings (Second Edition), Modern Methods and Algorithms of Quantum Chemistry: Poster Presentations, Linear Scaling Electronic Structure Methods ...


Home		Set as Homepage		Add to Favorite		Contact

06 October, 2008

egories

Category: Main » Science » Chemistry » Computational » Ab Initio and Density Functional

SUBMIT A SITE

	Sites	Records 1-12 of 12
		Order by Date Added \| Popularity \| Alphabet

Computational Chemistry Comparison and Benchmark Database (Popularity:

)

Compares experimental properties of small gas phase molecules with properties computed using a variety of ab initio methods.

Modern Methods and Algorithms of Quantum Chemistry: Proceedings (Second Edition) (Popularity:

)

From a 2000 conference sponsored by the John von Neumann Institute for Computing.

Modern Methods and Algorithms of Quantum Chemistry: Poster Presentations (Popularity:

)

From a 2000 conference sponsored by the John von Neumann Institute for Computing.

Linear Scaling Electronic Structure Methods (Popularity:

)

Lecture notes from a 2002 conference sponsored by the Institute for Pure and Applied Mathematics at the University of California, ...

Sicklist Database (Popularity:

)

List of molecules for which various quantum chemistry methods give poor agreement with experimental results. Also recommends alternative computational methods ...

Introduction to Relativistic Quantum Chemistry (Popularity:

)

Lecture notes for a course taught at the University of Helsinki.

Simplified Introduction to Ab Initio Basis Sets. Terms and Notation (Popularity:

)

An article by Jan K. Labanowski.

Quantum Simulations of Complex Many-Body Systems: Lecture Notes (Popularity:

)

From a 2002 conference sponsored by the John von Neumann Institute for Computing.

Quantum Simulations of Complex Many-Body Systems: Poster Presentations (Popularity:

)

From a 2002 conference sponsored by the John von Neumann Institute of Computing.

Relativistic Theory of Atoms and Molecules (Popularity:

)

Searchable database of journal articles focusing largely (but not exclusively) on relativistic ab initio quantum chemical calculations.

Gaussian Basis Set (Popularity:

)

Free download of many basis sets in different formats.

Semiempirical Methods (Popularity:

)

An overview of the theory, equations, and performance of the methods based on neglect of differential overlap, with emphasis on ...