Mulliken atomic charges 1 1 N -0.813190 2 C -0.129187 3 C 0.917357 4 C ...
键长单位angstrom,又名埃。电荷单位au，即原子单位、一个电子。[ 发自小木虫客户端 ]
QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework. An accurate first-principles treatment of chemical reactions for large systems remains a significant challenge facing electronic structure theory. Hybrid m... HP Hratchian,PV Parandekar,K ...
The comparison between two structures is based on mulliken atomic charges. - HumanOsv/GSCheckDuplicatesCharge
性别:MM 专业: 团簇 Mulliken atomic charges:charge spin Zr( 1) 0.081 1.638 Zr( ...
我想计算NO+离子各个核的电荷分布,但是发现用不同的方法得到的结果都不一样. 我的输入是这样的: % Chk=NO # lsda/3-21g NO 3-21g 1 1 N -0.5755 0.0 0.0 O 0.5755 0.0 0.0 输出是这样的: Mulliken atomic charges: 1 1 N 0.782789 2 O 0.217211 Sum of Mulliken charges= 1.00000 我自己用不同的...
键长单位angstrom,又名埃。电荷单位au，即原子单位、一个电子。[ 发自小木虫客户端 ]
请教用MS的DMol3 计算得到的Mulliken atomic charges与高斯计算Mulliken 成键集居数有关系么？
键长单位是什么？Mulliken电荷单位是什么？用的gaussview5.0，急急急，在线等
1) atomic net charge Mulliken成键布居1. The atomic net charges,Mulliken's overlap population and molecule frontier orbital energy were researched by the numbers. 计算得到原子净电荷分布、Mulliken成键布居和分子前沿轨道能量。2) Mulliken population Mulliken布居数 1. Comparing the Bond Mulliken ...