求助，Gaussian计算ThAu6报错282 occupied orbitals but only 231 basis functions!

GallonT

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）

sobereva

看清楚板块再发贴，Gaussian的问题别发到第一性原理版块，这次给你移动了，以后注意！

赝势定义前头只能空一行，空多行会导致根本没读到赝势
仔细看下文
详解Gaussian中混合基组、自定义基组和赝势基组的输入
http://sobereva.com/60

另外，这年头给Au用Lanl2DZ太过时了，何况体系这么小
参考
谈谈赝势基组的选用
http://sobereva.com/373（http://bbs.keinsci.com/thread-5625-1-1.html）

GallonT

感谢sobereva老师，问题已经解决了