“Promethium is very intuitive to use and much faster than any other quantum chemistry tools we have. Our internal benchmarks suggest Promethium is more than 100x faster than our current tools.We like Promethium not only for its performance, but also for the fact that it's hosted on ...
MOLCAS as a development platform for quantum chemistry software. Veryazov, Valera,Widmark, Per-Olof,Serrano-ANDRéS, Luis,Lindh, Roland,Roos, Bj?rn O. International Journal of Quantum Chemistry . 2004Veryazov, V., Widmark, P.-O., Serrano-Andres, L., Lindh, R., and Roos, B. O., "...
Software By delivering for our clients today ChemAlive is also preparing software solutions to serve the entire chemistry community tomorrow. ConstruQt - Molecular design tool for high throughput quantum chemistry InteraQt - Molecular dynamics with quantum chemical tuning for materials and structure-based...
is somewhat less appealing to the intuition than the valence bond approach. However, molecular orbital calculations typically yield better predictions of molecular structure and properties than valence bond methods. Accordingly, most commercially available quantum chemistry software packages rely on molecular ...
Quantum Chemistry. Speed. BrianQC. BrianQC is a GPU based solution to speed up the demanding calculations of quantum chemistry. Compatible with Q-Chem (windows or linux) and Psi4. Try out BrianQC as a quantum chemical Software Development Kit (SDK) and build the application you want. If ...
We're happy to announce that we have launched beta testing phase of TeraChem, general purpose quantum chemistry software designed to run on NVIDIA GPU architectures under a 64-bit Linux operating system. Some of TeraChem features include: *Restricted Hartree-Fock and Kohn-Sham single point energy...
The Maple Quantum Chemistry Toolbox from RDMChem combines modern quantum chemistry software techniques with the mathematical power and usability of Maple to provide a comprehensive, easy-to-use environment for the parallel computation of the electronic energies and properties of molecules. With this ...
The interface between the quantum computing frameworks with existing classical quantum chemistry software packages is therefore of critical importance. In parallel to the design of more efficient and error resilient quantum algorithms, the development of efficient interfaces between the two types of ...
Nix expressions for HPC/Quantum chemistry software packages. The goal of this project is to integrate software packages into nixos to make it suitable for running it on a HPC cluster. It provides popular quantum chemistry packages and performance optimization to upstream nixpkgs. ...
the nature of GPU programming is such that significant effort is still required to make effective use of GPUs. These complexities are the reason that thequantum chemistrysoftware that is available for GPUs at the time of this writing is still in its infancy and not yet ready for general use....