Tight Use normal, tight convergence in the SCF. This is the default. Synonymous withNoSinglePoint,NoSPandTightIntegrals. Big Turns off optional O(N3) steps to speed up very large calculations (>5000 basis functions). YQC Provides a new algorithm which is useful for difficult SCF convergence ...
什么时候该用nosymm,以及nosymm到底有什么用,看此文《谈谈Gaussian中的对称性与nosymm关键词的使用》(http://sobereva.com/297)。 6 scf=tight 从G09开始SCF收敛限默认就是tight,还老见有人写这个,毫无意义。 7 乱用int=fine、int=ultrafine、给非DFT设定格点 对DFT计算才牵扯到交换-相关泛函的积分格点,而HF、...
Under nonstimulating conditions, NFκB is normally sequestered in the cytoplasm through tight association with an NFκB-inhibitory protein, IκB (Oeckinghaus et al., 2011, Smale, 2011). Upon stimulation by various cytokines, activation of the IκB kinase (IKK) complex occurs, leading to ...
This tight balance is maintained through both direct binding of p53 family member transcription sites and heterodimerization among the p53 family members. Although commanding a unique set of target genes, p63 also shares several target genes with the other p53 family members, such as p21 (6, 7,...
[translate] aSEIF SERVICE SEIF服务[translate] atight self-consistent field (SCF) convergence 紧的自洽场 (SCF) 汇合[translate]
These measurements revealed an extraordinarily tight complex with a KD of 200 fM. Neddylation of Cul1 did not affect the maximum FRET efficiency in our assay nor the rate of association or dissociation of SCFFbxw7, confirming that the neddylation-induced major conformational change in Rbx1 and ...