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talcite/chemtools-dirty

Description not filled in by author. Very likely personal repository for testing purpose, which you should not use.

talcite/Horton-dirty

Non-packaging compliant version of HORTON

talcite/libcint

libcint is an open source library for analytical Gaussian integrals. It provides C/Fortran API to evaluate one-electron / two-electron integrals for Cartesian / real-spheric / spinor Gaussian type functions.
  • EPEL 7 : x86_64

talcite/qcint

Qcint is a branch of libcint library. It provides exactly the same APIs as libcint. However, the code is optimized against SSE3 instructions. On x86_64 platform, qcint can be 5 ~ 50% faster than libcint. Please refer to libcint for more details of the features and installation instructions.
  • EPEL 7 : x86_64

talcite/CheMPS2

The CheMPS2 library provides a free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This method allows to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction. For the input Hamiltonian and targeted symmetry sector, the library performs successive DMRG sweeps according to a user-defined convergence scheme. As output, the library returns the minimal encountered energy as well as the 2-RDM of the active space. The latter allows to calculate various properties, as well as the gradient and Hessian for orbital rotations or nuclear displacements.

talcite/Horton-2.0.0

Description not filled in by author. Very likely personal repository for testing purpose, which you should not use.

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python-simpleworkspace

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