Prohlížení Publikační činnost Úseku superpočítačových služeb / Publications of Supercomputining Services (96300) dle předmětu
Zobrazují se záznamy 1-16 z 16
| Klíčové slovo |
|---|
| DEC [1] |
| energy optimization [1] |
| Hartree–Fock [1] |
| HF calculations [1] |
| large molecules [1] |
| linear scaling [1] |
| local minima [1] |
| local orbitals [2] |
| Löwdin population analysis [1] |
| massively parallel [1] |
| MP2 [1] |
| Mulliken population analysis [1] |
| orbital calculations [1] |
| orbital starting guess [1] |
| Pipek–Mezey [1] |
| trust region optimization [1] |