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Prof. Gerd Bruno Rocha's Research GroupNo description found
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Collaborations - Laboratory of Supramolecular Chemistry
http://www.labsuprachem.com/collaborations
Laboratory of Supramolecular Chemistry. Prof Dr. Gustavo Fernández. Institute of organic Chemistry. University of Muenster, Germany. Prof Dr. Stephan Kümmel. Universitaet Bayreuth, Germany. Prof Dr. Josef Breu. Institut fuer Organische Chemie. University of Bayreuth, Germany. Prof Dr. Gerd Bruno Rocha. Federal University of Paraiba, Brazil.
Reducing Computation Time
http://www.openmopac.net/Manual/Reducing_computation_time.html
Use of MKL and Multi-Threading to reduce computation time. This description is based on materials provided by Prof Gerd B. Rocha. Universidade Federal da Paraíba, João Pessoa, Brazil. The modifications in the semiempirical quantum chemistry MOPAC2016 code that accelerate single-point energy calculations (1SCF) of medium-size (up to 4000 atoms) molecular systems using multithreaded shared-memory CPUs are now presented. The pseudodiagonalization in MOPAC is carried out in subroutine DIAG, and its algorithm...
GPU
http://www.openmopac.net/Manual/gpu.html
Has modified MOPAC so that it can use a GPU chip. Versions of MOPAC that labeled CPU GPU will detect a GPU chip automatically. Read Requirements for GPU MOPAC. Before installing it. If the GPU chip is not to be used, add keyword. Using a GPU chip will not accelerate jobs that use. Versions of MOPAC that can use a GPU chip are:. MOPAC2016 for 64 bit Windows 7. MOPAC2016 for 32 bit Windows 7. MOPAC2016 for 64 bit Linux. Versions of MOPAC that cannot take advantage of a GPU chip are:. Table II Timing Tests.
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Prof. Gerd Bruno Rocha's Research Group
Udo Anders : Early Ideas in the History of Quantum Chemistry.
Tech note: OSs,. Some details, hopefully entertaining, in and around early quantum chemistry (19271980) - -. Collected for students, assistants and profs. G Agricola De Re Metallica XII,. It all started very practically like seen at left -. It was only sometimes later that all those abstractions started . 37327;子化学. 29702;论化学. 1603;يمياء نظرية. 1606;ظرية الكم. 920;εωρητική Χημεία. Fundamentally one will never be able to renounce abstraction. By Werner Heisenberg in 1967 (in German).
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