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Monthly Archives: March 2004
FreePOOMA C++ Numerical Library
FreePOOMA is a C++ library supporting element-wise, data-parallel, and stencil-based physics computations using one or more processors. The library automatically handles all interprocessor communication, obviating the need for any explicit communication code. The library supports high-level syntax close to mathematical … Continue reading
Posted in Linear Algebra, Numerical Libraries
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Blitz++ library
Blitz++ is a C++ class library for scientific computing which provides performance on par with Fortran 77/90. It uses template techniques to achieve high performance. The current versions provide dense arrays and vectors, random number generators, and small vectors and … Continue reading
Posted in Linear Algebra, Numerical Libraries
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PSI3
The PSI3 suite of quantum chemical programs is designed for efficient, high-accuracy calculations of properties of small to medium-sized molecules. The package’s current capabilities include a variety of Hartree-Fock, coupled cluster, complete-active-space self-consistent-field, and multi-reference configuration interaction models. Find PSI3 … Continue reading
Posted in Ab Initio Quantum Chemistry
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Psicode.org
Psicode.org is the web site for a relatively new quantum chemistry package that is a great Open Source contribution to this important field.
Posted in Software
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