aug-cc-pVDZ. J. Comput. Chem., 2004, 25, 1342-1346.Wiberg, K.B. Basis Set Effects on Calculated Geometries: 6-311-G** vs. aug-cc-pvdz. J. Comput. Chem. 2004, 25, 1342-1346. [CrossRef] [PubMed]Basis set effects on calculated geometries: 6-311++G** vs. aug-cc-pVDZ. ...
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...
To understand how to get the number of functions take the cc-pVDZ basis set for H: There are two s (L=0) orbitals and one p (L=1) orbital that has 3 components along the z axis (mL=-1,0,1) corresponding to px, py and pz. Thus, five spatial orbitals in total. Note that ea...
→ 59 func.To understand how to get the number of functions take the cc-pVDZ basis set for ...
基于CI密度进行分析和上述完全相同。MRCC里做FCI很简单,把calc=后面写FCI即可。下面是在FCI/aug-cc-pVDZ下计算拉长的LiH的输入文件,不做冻核近似 basis=aug-cc-pvdz calc=fci mem=2500MB dens=1 core=0 geom=xyz 2 H 0.0 0.0 0.0 Li 0.0 0.0 3.0...
aug-cc-pVDZ、6 311+G(2df,2pd)、aug-cc-pVTZ 會有較好的結果。 Pure DFT 部份隨著計算方法的不同,會系統性的高估鈍氣分子 在線性解離路徑上的穩定性,此系統性的偏差與選用的基底函數之間 並不敏感,主要還是決定於所使用的Pure DFT 方法,由各分子的彎 ...
The CBS MP2 stacking-energy estimate for guanine dimer (-14.8 kcal/mol) was based on the 6-31G(0.25) and aug-cc-pVDZ calculations. This simplified extrapolation can be routinely used with a meaningful accuracy around 1 kcal/mol for large aromatic stacking clusters. The final estimate of ...
theory of Quantum Chemical Topology and by point charge models are contrasted with ab initio geometries obtained at the B3LYP/aug-cc-pVDZ level of theory... M Shaik,M Devereux,P Popelier - 《Molecular Physics》 被引量: 42发表: 2008年 Hydrogen transfer in the presence of amino acid radicals...
# aug-cc-pVDZ EMSL Basis Set Exchange Library 3/11/09 4:49 PM # Elements References...
# aug-cc-pVDZ EMSL Basis Set Exchange Library 3/11/09 4:49 PM # Elements References...