这种处理后的def2基组可以直接从这里获得Gaussian格式的定义:http://comp.chem.umn.edu/basissets/basis.cgi。如ma-def2-TZVP在里面被简写为ma-TZVP。对于大多数需要弥散函数的问题,实际上像这样只给重原子加一层s和p弥散就已经解决绝大部分问题了,因此如果想给def2加弥散但又不想花费过高代价的话,这种ma-方式...
在Truhlar课题组的基组网站http://comp.chem.umn.edu/basissets/basis.cgi上直接提供了这些ma-基组的定义,但关键缺点是元素不全。原本def2系列是对于除了锕系以及最后一个周期外所有元素都有定义,但那个网站上提供的ma-TZVP.gbs基组文件里甚至连常用的碘都没有,因此用的时候还得自己去基于def2的定义和ma-规则...
However, the def2-tzvp basis set that downloaded from the web of Basis Set Exchange for C atom...
Def2SVP:Basis sets from of Ahlrichs and coworkers: the SV, SVP, TZV, TZVP keywords refer ...
We establish the versatility of the def2-SVPD, def2-TZVPPD, and def2-QZVPPD basis sets for RI-MP2 and RI-CC (coupled-cluster) energy and property calculations. The influence of diffuse basis functions on correlation energy, basis set superposition error, atomic electron affinity, dipole ...
Def2SVP:Basis sets from of Ahlrichs and coworkers: the SV, SVP, TZV, TZVP keywords refer ...
Def2SVP:Basis sets from of Ahlrichs and coworkers: the SV, SVP, TZV, TZVP keywords refer ...