标题: 求助，Gaussian计算ThAu6报错282 occupied orbitals but only 231 basis functions! [打印本页] 作者Author: GallonT 时间: 2024-5-18 18:26 标题: 求助，Gaussian计算ThAu6报错282 occupied orbitals but only 231 basis functions! 使用网上赝势基组def-TZVP优化ThAu6出现以下报错：
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 148 were deleted.
There are 93 symmetry adapted cartesian basis functions of A1 symmetry.
There are 43 symmetry adapted cartesian basis functions of A2 symmetry.
There are 60 symmetry adapted cartesian basis functions of B1 symmetry.
There are 70 symmetry adapted cartesian basis functions of B2 symmetry.
There are 77 symmetry adapted basis functions of A1 symmetry.
There are 40 symmetry adapted basis functions of A2 symmetry.
There are 53 symmetry adapted basis functions of B1 symmetry.
There are 61 symmetry adapted basis functions of B2 symmetry.
here aTre 282 occupied orbitals but only 231 basis functions!
Error termination via Lnk1e in /public/software/g16/l301.exe at Sat May 18 18:16:05 2024.
请问该如解决（附上输入输出文件）