本帖最后由 dahai2999 于 2025-6-4 16:13 编辑
对Ir元素使用ECP60MWB,可以通过(Gaussian有内置关键词),格式如下:
Ir 0
MWB60
****
xx 0
xxxxxx
****
Ir 0
MWB60
但对Ir 使用ECP60MDF,Gaussian并无内置关键词,查询 Institute for Theoretical Chemistry 可以得到:(赝势)
ECP,Ir,60,5,4;1; 2,1.000000,0.000000; 2; 2,13.831474,426.958149; 2,7.047914,65.338813; 4; 2,11.106433,88.075442; 2,10.456552,176.124770; 2,6.379614,12.682260; 2,5.064726,24.635949; 4; 2,7.548754,46.433258; 2,7.265308,69.638074; 2,3.800969,6.150248; 2,3.718280,9.463560; 2; 2,3.098706,9.483610; 2,3.049461,12.642742; 2; 2,4.969790,-10.410697; 2,4.935614,-12.863196; 4; 2,11.106433,-176.150885; 2,10.456552,176.124770; 2,6.379614,-25.364520; 2,5.064726,24.635949; 4; 2,7.548754,-46.433258; 2,7.265308,46.425382; 2,3.800969,-6.150248; 2,3.718280,6.309040; 2; 2,3.098706,-6.322407; 2,3.049461,6.321371; 2; 2,4.969790,5.205348; 2,4.935614,-5.145278;
请问,这种情况下 输入文件如何写,谢谢!
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