Optimisation of Basis Sets and Pseudopotentials - CP2K

9 Basis set for GPW calculations ¾MOLOPT basis sets: basis sets optimised from molecular calculations, see ‘BASIS_MOLOPT’ ¾‘DZVP-MOLOPT-SR-GTH’ for solids (‘SR’ denotes shorter range, i.e. less and thus less diffuse primitives) ¾always check the basis set convergence (DZVP/TZVP/…) ¾do not use SZV for production run ¾more basis sets for GTH pseudos can …

  Sets, Basis, Optimisation, Pseudopotentials, Optimisation of basis sets and pseudopotentials

量子化学計算ソフトウエアGaussian - X-Ability

ﾗｲｾﾝｼﾝｸﾞ tsテクノロジー紹介 アダマンタン誘導体 (エーテル類)、i社 フォトレジスト用樹脂改質剤 cassによる製品例