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本帖最后由 15689900879@163 于 2024-4-11 13:03 编辑
老师您好！我在计算单点能时遇到报错，麻烦您帮我看看如何解决。我是选取了5种普通泛函进行结构优化，依次进行单点能计算。不同泛函优化的S1结构未报错。
| 2> !STEOM-DLPNO-CCSD def2-TZVPP TightSCF def2-TZVPP/C RIJCOSX def2/J noautostart miniprint nopop TightPNO
| 3> %mdci
| 4> nroots 3
| 5> Dtol 1e-5
| 6> Maxiter 600
| 7> end
| 8> * XYZFILE 0 1 S1.xyz
在计算到RHF EOM-DLPNO-CCSD CALCULATION EA-EOM的最后部分INTEGRAL RI-(ij|ab)：报错
Making IJABD,IAJBD ... [file orca_tools/Tool-IntegralList/qcmatstore.cpp, line 2174, Process 0]: Error TMatrixContainers::AddMatrix - Failed to add 44 44 to SPE_Compound_1.IJABDD.tmp.proc0
ORCA finished by error termination in MDCI
另外，老师我有个疑问，如何看耦合簇计算单点能的收敛情况？
--- complex eigenvalues and eigenvectors
5 0.000831512922 0.000006075319 0.006
*** CONVERGENCE OF RESIDUAL NORM REACHED ***
--- The STEOM iterations have converged ---
--- complex eigenvalues and eigenvectors
499 0.000167043886 0.000226762677 0.007 这个就报错， Error (ORCA_MDCI): Solution of the EOM-DLPNO-CCSD equations failed. 【输出文件见附件】
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发表于 Post on 2024-4-10 17:46:32
