用multiwfn生成ORCA的DPLNO-CCSD/CBS输入文件，运行后报错

R-S

想用ORCA做DLPNO-CCSD计算，用multiwfn的100-2-12-13 DLPNO-CCSD(T)/CBS with RIJCOSX & tightPNO (def2-TZVPP->QZVPP extrapolation)生成了输入文件，
输入文件：
! DLPNO-CCSD(T) tightPNO Extrapolate(3/4,def2) tightSCF noautostart miniprint
%maxcore     3200
%pal nprocs   36 end
* xyz  0  3
坐标
*

运行后报错如下：

================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================


WARNING: your system is open-shell and RHF/RKS was chosen
  ===> : WILL SWITCH to UHF/UKS


WARNING: Post HF methods need fully converged wavefunctions
  ===> : Setting SCFConvForced true
         You can overwrite this default with %scf ConvForced false


WARNING: PNO calculations with unrestricted orbitals require UNOs
  ===> : Switching on UNOs

WARNING: For DLPNO calculations we need at least one auxiliary basis set
  ===> : Skipping actual calculation

[file orca_mdci/mdci_check.cpp, line 382]: Error (ORCA_MAIN): ... aborting the run



好像是提示缺少基组，需要自己在生成的输入文件中手动添加基组吗？初次使用ORCA，希望各位大佬不吝赐教！非常感谢！

wal

应该是需要添加辅助基组

R-S

wal 发表于 2025-6-16 16:28
应该是需要添加辅助基组

非常感谢，我试试看，刚开始学习使用orca，很多地方都不太懂

sobereva

加上def2-QZVPP/C

R-S

sobereva 发表于 2025-6-17 05:24
加上def2-QZVPP/C

谢谢sob老师，我试一下