溶质在溶剂中的自由能:(单位:Hartree) G_corr_[in_1.out] + E_[in_2.out] + ΔE + 1.89/627.51 直接在一个文件中设置多步计算。 【多步计算示例】: %nprocshared=20 %mem=80GB %chk=SL-1.chk #p opt freq B3LYP/6-311G* em=GD3BJ scrf=(iefpcm,solvent=generic,read) pressure=0.3 temperatu...
对于只需要得到DFT单点能的情况,如果在SCF迭代过程后期由于很微小的震荡就是死活不收敛,不得已时也可以加上SCF=conver=6放宽收敛限两个数量级。但对于G16来说(至少截止到撰文时最新的G16 C.01而言),收敛不到默认的tight收敛限(相当于SCF=conver=8)的话就不给做涉及能量导数的任务、TDDFT,甚至连我们当前想做...
GAUSSIAN 80(6-311G**) calculations were performed in both Hartree—Fock and configuration interaction modes on the complete series of molecules NHn and NHn+ (n = 1–3). In general the agreement between the calculated and experimentally determined structures of the NHn species is very good and...
常见的劈裂价键基组有3-21G、6-31G、6-311G等,在这些表示中,“-”之前的数字表示构成内层原子轨道的高斯型函数数目,“-”之后的数字分别表示构成价层轨道的劈裂基函数的高斯型函数数目。以6-31G所代表的基组为例,每个内层电子轨道由6个高斯型函数线性组合而成,而每个价层电子轨道则被劈裂成两个基函数,分别...
• 计算超极化率:wB97或LC-τHCTH。BHandHLYP和CAM-B3LYP也可以考虑。• 计算NMR:对碳谱、氢谱,首选的做法是用B3LYP结合标度法计算—B3LYP/6-311+G(2d,p) • 计算分子振动(谐振、非谐振都包括):B3LYP。对于色散作用严重影响体系构象的情况,用B3LYP-D3(BJ)• 主族元素构成的体系结构优化:B3LYP。对于...
泛函用M06-2X，用6-311G(2d,2p)水平报错；但是改用6-31G(d,p)会正常运行？
再加上本身M06-2X耗时就高 你这种体系优化+振动分析用B3LYP-D3(BJ)/6-311G*完全够了 ...
用Gaussian09做[Cr(H2O)6]_+3配合物离子的构型优化,出现下图错误。从结果上看,是不是计算已经结束了?为什么会出现这种情况呢? 执行出错如图.png 执行出错.png [ Last edited by 张100730227 on 2013-11-18 at 19:08 ] 返回小木虫查看更多分享至: 更多 今日...
GAUSS的6-311G对Li-F的定义是如LZ所述，对第二行原子（Na-Cl）定义了MacLean-Chandler的 (12s-9p)...
GAUSSIAN 80(6-311G**) calculations were performed in both Hartree—Fock and configuration interaction modes on the complete series of molecules NHn and NHn+ (n = 1–3). In general the agreement between the calculated and experimentally determined structures of the NHn species is very good and...