%basis
NewGTO I SARC-ZORA-TZVPP
NewGTO N ZORA-def2-TZVPP
NewGTO O ZORA-def2-TZVPP
NewGTO H ZORA-def2-TZVPP
end
%auxbasis
NewAuxGTO I SARC-ZORA-TZVPP/C
NewAuxGTO N ZORA-def2-TZVPP/C
NewAuxGTO O ZORA-def2-TZVPP/C
NewAuxGTO H ZORA-def2-TZVPP/C
end
* xyz 0 1
原子坐标略
*
请问各位老师，我这样做合理吗？ 作者Author: wzkchem5 时间: 2025-8-2 19:25
可以是可以，但现在ORCA已经支持比ZORA更精确的sf-X2C方法了（关键词叫做X2C），没必要不用sf-X2C作者Author: lijing522 时间: 2025-8-2 22:53
可是老师，我用上面的输入文件老是出现以下报错：
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 5.1.0
For citations please refer to: https://tddft.org/programs/libxc/
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Prescott SINGLE_THREADED
Core in use : Prescott
Copyright (c) 2011-2014, The OpenBLAS Project
[file orca_main/maininp2.cpp, line 770]: Error: Number of NGauss expected in AddNewGTOs