cc-pVDZ相当于6-31G**级别。二者半斤八两，但是对于DFT计算，cc-pVDZ不如6-31G**，一方面由于用了...
cc-pVDZ, cc-pVTZ, cc-pVQZ, cc-pV5Z, cc-V6Z：Dunning 的相关一致基组[368-372](分别为双-zeta，三-zeta，四-zeta，五-zeta，和六-zeta)。为了提高计算效率，这 些基组删除了多余的函数并进行了旋转[373]。这些基组在定义中包含了极化函数。下面的表列出了对于各种原子，基组中包含的价极 ...
结构通过m062x/mg3s优化后，在molpro尝试过CCSD(T)-F12b/cc-pVDZ和CCSD(T)-F12b/jun-cc-pVDdZ...
aug-cc-pVDZ, etc. - Augmented versions of the preceding basis sets with added diffuse functions For third-row atoms, additional functions are necessary; these are the cc-pV(N+d)Z basis sets. Even larger atoms require the cc-pVNZ-PP and cc-pVNZ-DK families of basis sets, where PP and...
cc-pVDZ - Double-zetacc-pVTZ - Triple-zetacc-pVQZ - Quadruple-zetacc-pV5Z - Quintuple-zeta,...
内容提示: 嘗試在不同的機器上, 以CASPT2(6,6)/6-311++G**的方法計算HHeF的能量。 以CAS(6,6)方法配合aug-cc-pVDZ, aug-cc-pVTZ的基底含數,做HHeF之兩種解離方式之stationary point的計算。 比較在不同方法下HHeF之結構及頻率的差異。 日期: 2004/10/08 進度報告 ...
Whereas 6-311++G** usually leads to satisfactory structures, this was not true with aug-cc-pVDZ, although it uses more basis functions than the former set. In addition, the smaller 6-311++G** invariably leads to lower calculated energies than aug-cc-pVDZ. With a given basis set, CCSD...
cc-pvdz网络基组 网络释义 1. 基组 【求助】谁能详解一 下这个基组(cc-PVDZ)的含义?作者: maomao1210 (站内联系TA) 收录: 2009-03-12 发布: 2009-03-12 欢…emuch.net|基于33个网页© 2024 Microsoft 隐私声明和 Cookie 法律声明 广告 帮助 反馈...
求翻译:with diffuse functions aug-cc-pVDZ.29,30 Every stationary point是什么意思?待解决 悬赏分:1 - 离问题结束还有 with diffuse functions aug-cc-pVDZ.29,30 Every stationary point问题补充:匿名 2013-05-23 12:21:38 30 AUG - CC - pVDZ.29,每个固定点弥散函数 匿名 2013-05-23 12:23:18...
Energies of Selected Conformers/Rotamers of the Unsubstituted Linear Polyenes C 2 n H 2 n +2 : Results at the B3LYP/6-311++G( d,p ) ( n =2 - 14) and MP2(FC)/aug-cc-pVDZ ( n =2 - 7) Computational Levels energies ( E rel ) are given for a data set of more than...