我现在用 guassian 形成波函数然后到别的程序去算,现在的问题是转化的时候有一定要求
1 iop(3/24=10) Print gaussian functions
2 iop(3/18=1) Print pseudopotentials
3 6d 10f Use 6d and 10f functions, which is what the converter was written for (this requirement could be removed in the future, if someone has the will)
Useful options
4 pseudo=read read in the pseudopotentials
5 gen i.e., UHF/gen, etc. Allows you to enter the
就这5个要求.输入文件开头就象 chk=foo.chk
#P B3LYP/gen 6d 10f scf opt test iop(3/24=10) iop(3/18=1) pseudo=read
但在 guassian view 中我在文件中加了这些后然后算的时候老报错,现在请教gaussian高手帮下忙啊 ,看怎么才能把这5个条件加上啊 . |
回复此楼
+1/446
