DOI分别是10.1039/b404953p和10.1021/ja903043d 这两篇文献当中提到了对重元素使用Aug-cc-pVTZ-P...
先在右边的周期表中点中原子，然后在左边的菜单中选中要使用的基组，比如这个cc-pvtz-pp。在中部偏下有...
例如cc-pvtz等而不是基组库这种形式C 0cc-pvtz***Au 0cc-pvtz-pp***Au 0cc-pvtz-pp这样写好...
这是因为cc-pvtz-pp的赝势部分包含有h轨道成分？为什么Gamess有这种错误？因为在gaussian里计算用的是cc...
cc-pVTZ - Triple-zeta cc-pVQZ - Quadruple-zeta cc-pV5Z - Quintuple-zeta, etc. 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 larg...
完全不适合算EOM-CCSD，连高角动量极化函数都没有。起码用def2-TZVPP、cc-pVTZ-PP ...
cc-pVDZ - Double-zetacc-pVTZ - Triple-zetacc-pVQZ - Quadruple-zetacc-pV5Z - Quintuple-zeta,...
The cc-pVTZ basis set is used for n + m = 3 while the cc-pVTZ-PP one is employed for n + m = 4. With the aim of investigating larger clusters, we explored several DFT functionals able to mimic the reliable CCSD(T) approach. Among them, the PBEO/SBKJC+sp,d is the most ...
计算含碘体系，用gen pseudo=read后列入该基组不能运行，貌似程序不认识，哪位大牛用过？拜托指点一下...
於CCSD(T)/aug-cc-pVTZ 方法之絕對平均誤差如表(二)。 由表(二)可以發現從整體來看pure DFT 方法不論是搭配何種基 底函數都無法精確的計算出分子的結構,誤差幾乎都在0.05 Å 或以 上,pure DFT 方法在計算惰性氣體分子的結構時表現不佳。MP2 方 ...