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- [[Category:Software]][[Category:Chemistry]][[Category:Structure]] ...properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and m3 KB (327 words) - 15:38, 19 August 2022
- [[Category:Chemistry]]3 KB (320 words) - 16:16, 24 April 2023
- [[Category:Software]][[Category:Chemistry]] ...are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing reso3 KB (379 words) - 13:53, 6 June 2022
- [[Category:Software]][[Category:Chemistry]] CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulat3 KB (371 words) - 22:15, 26 August 2020
- [[Category:Software]][[Category:Chemistry]][[Category:Simulation]] CHARMM (Chemistry at HARvard Macromolecular Mechanics):3 KB (363 words) - 13:51, 6 June 2022
- [[Category:Software]][[Category:Modeling]][[Category:Chemistry]] |{{#vardefine:url|http://www.quantum-espresso.org}}2 KB (254 words) - 20:22, 8 November 2022
- [[Category:Software]][[Category:Chemistry]] TURBOMOLE is a quantum chemical program package, initially developed in the group of Prof. Dr. Rei3 KB (369 words) - 17:42, 15 August 2022
- *sqm and Quick: semiempirical, DFTB, and ab initio quantum chemistry codes, for stand-alone calculations or in QM/MM3 KB (426 words) - 14:18, 10 July 2023
- [[Category:Software]][[Category:Chemistry]] ...tomic scale materials modeling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.4 KB (534 words) - 22:01, 29 November 2023
- [[Category:Software]][[Category:Chemistry]] VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave4 KB (550 words) - 19:00, 21 July 2023
- [[Category:Software]][[Category:Chemistry]] Starting from the basic laws of quantum mechanics, Gaussian predicts the energies, molecular structures, and vibrat6 KB (918 words) - 14:39, 8 March 2023