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Molphys | Molphys workstation with 4 physical processors AMD Interlagos Opteron 6200 (64 cores) and 148 GB on RAM memory, under the operative sistem CentOS | |||
Fismol 10 | Fismol 10 Workstation with 4 physical procesors AMD Opteron (16 cores) and 32 GB on RAM. Working under the operative sistem of CentOS 4.2 | |||
Fismol 12 | Fismol 12 Workstation with 4 physical procesors AMD Opteron (16 cores) and 32 GB on RAM. Working under the operative sistem of CentOS 4.2 | |||
Fismol 8 | Fismol 8 Cluster counts with one master node and 9 slave nodes, it
works under de operative system of Rocks (x86-64 bits SMP, based on
CentOS 4.2) with 60 AMD Phenom II cores and 64 GB on RAM. | |||
Fermi | Fermi Workstation with an AMD Phenom II (4 cores) processor and 8GB on RAM, it is equiped with an NVIDIA QUADRO GPU 600 video card with 25.6 GB/s bandwidth and 96 cuda cores. | |||
Amsterdam Density Functional | ADF
is an accurate, parallelized, powerful computational chemistry program
to understand and predict chemical structure and reactivity with
density functional theory (DFT). Heavy elements and transition metals
are accurately modeled with ADF's reliable relativistic ZORA approach
and all-electron basis sets for the whole periodic table. A vast range
of spectroscopic properties and comprehensive analysis tools yield
invaluable insight in chemical structure and reactivity. | |||
The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling. VASP computes an approximate solution to the many-body Schr�dinger equation, either within density functional theory (DFT) In VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local potential are expressed in plane wave basis sets. The interactions between the electrons and ions are described using norm-conserving or ultrasoft pseudopotentials, or the projector-augmented-wave method | ||||
GAMESS is a program
for ab initio molecular quantum chemistry. Briefly, GAMESS can compute
SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF.
Correlation corrections to these SCF wavefunctions include
Configuration Interaction, second order perturbation Theory, and
Coupled-Cluster approaches, as well as the Density Functional Theory
approximation. Excited states can be computed by CI, EOM, or TD-DFT
procedures. Nuclear gradients are available, for automatic geometry
optimization, transition state searches, or reaction path following.
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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.
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