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Terachem 1.50k
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Terachem 1.50k Name: Terachem Version: 1.50k Home: www.petachem.com Interface: english System Requirements: Linux 64bit, CUDA 2.0 capable GPU Size: 566.2 mb PetaChem, LLC is devoted to enabling quantum chemistry and first principles dynamics for molecular materials and biological molecules. Our focus is speed and we achieve this through redesign of modern algorithms for stream processors like the CUDA enabled GPU architectures from NVIDIA. TeraChem is general purpose quantum chemistry software designed to run on NVIDIA GPU architectures under a 64bit Linux operating system. Some of TeraChem features include: - Full support for both NVIDIA Tesla and Fermi GPUs - Restricted, unrestricted, and restricted open shell Hartree-Fock and grid-based Kohn-Sham energy and gradient calculations - Full support of s, p and d-type basis functions - Various DFT functionals, including range-corrected and Coulomb attenuated functionals (BLYP, B3LYP, PBE, PBE0, ωPBE, ωPBEh, ωB97, ωB97x, camB3LYP, etc) and DFT grids (800 - 80,000 grid points per atom) Static and dynamical DFT grids Empirical dispersion correction (DFT-D3 and DFT-D2) - Geometry optimization (L-BFGS, Conjugate gradient, Steepest descent) and transition state search The optimization can be carried out either in Cartesian or internal coordinates as specified in the start file (all input geometries are provided in Cartesians). The Cartesian → internal → Cartesian coordinate transformation is performed automatically whenever required. Constrained optimization with frozen atoms, constrained bond lengths, angles, and dihedrals. - Ab initio molecular dynamics (NVE, NVT ensembles) Time reversible Born-Oppenheimer dynamics Spherical boundary conditions - Support of multiple-GPU systems - Single/Dynamical/Double precision accuracy - QM/MM treatment of surrounding water molecules using TIP3P force field - Natural bond orbital analysis through integration with NBO6 - Polarizabilities for HF and closed-shell DFT methods About PetaChem, LLC PetaChem, LLC was founded in 2009 to promote the use of graphics processors (GPUs) for electronic structure theory and first principles molecular dynamics. Our flagship product is TeraChem, which was released in May, 2010 and is now at version 1.5. 下载地址：http://uploaded.net/file/c4ecmfv5  |
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3楼2013-10-30 15:59:54
★★★★★ 五星级,优秀推荐
| i can not download the soft from the link u provided. Can u send provide another network disk e.g. Xunlei or DBbank? or send me a copy directly(emilyoyang@163.com). Thx a lot! |
2楼2013-04-14 12:39:47