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Programming of one- and two-electron integrals in MOCCA program |
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| รหัสดีโอไอ | |
| Title | Programming of one- and two-electron integrals in MOCCA program |
| Creator | Noppakoon Kharmsri |
| Contributor | Viwat Vchirawongkwin |
| Publisher | Chulalongkorn University |
| Publication Year | 2559 |
| Keyword | Quantum chemistry -- Data processing, Molecular orbitals -- Data processing, เคมีควอนตัม -- การประมวลผลข้อมูล |
| Abstract | Application of quantum theory in chemical problem is acceptable by many chemists around the world. One- and two-electron integrals are the most timeconsuming part limiting quantum theory application for large scale chemical system. Operation on graphic processing units (GPUs) for quantum chemistry calculation is one choice for accelerating the calculations. In this work, the calculations of oneand two-electron integrals were implemented for MOCCA program on GPU. According to the results, the one- and two-electron integrals calculated from the MOCCA program are realiable compared with GAMESS (US) program. The accuracy of oneand two-electron integrals calculated by MOCCA program is better than the level of 1 x10¹¹ compared with GAMESS (US) program. MOCCA program can calculate faster than GAMESS (US) program about 150-7000 times. |
| URL Website | cuir.car.chula.ac.th |
