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标题: 求助用orca计算C4H4N2的激发态能量，eom-ccsd，用aug-cc-pvdz基组，出错在MDCI部分 [打印本页]

作者
Author: YJJ@ 时间: 2025-3-5 15:11
标题: 求助用orca计算C4H4N2的激发态能量，eom-ccsd，用aug-cc-pvdz基组，出错在MDCI部分
求助用orca计算C4H4N2的激发态能量，eom-ccsd，用aug-cc-pvdz基组，出错在MDCI部分，基组是cc-pvdz就可以成功运行，加上aug就会报错，麻烦各位老师帮忙看一下是什么原因
输入文件是这样的
! HF EOM-CCSD aug-cc-pVDZ NORMALSCF

%mdci
nroots 19
end

*xyz 0 1
  C  1.13760711 -0.70355285 0.00000000
  C  1.13760711  0.70355285  0.00000000
  C -1.13760711  0.70355285 0.00000000
  C -1.13760711 -0.70355285 0.00000000
  H  2.07929766 -1.26175629 0.00000000
  H  2.07929766  1.26175629 0.00000000
  H -2.07929766  1.26175629 0.00000000
  H -2.07929766 -1.26175629 0.00000000
  N  0.00000000 -1.42346190 0.00000000
  N  0.00000000  1.42346190 0.00000000
*

输出文件结尾是这样的
   RHF EOM-CCSD CALCULATION
---------------------------------------------------

EOM type                                  ... EE-EOM
Eigenvectors                            ... RHS
Solver                                  ... Davidson
K(R) Formation                            ... MO
Convergence check                         ... for each root separately
Convergence threshold                   ... 1.00E-05
Root homing                               ... on
Preconditioning update                   ... CIS
Reduced space size (times number of roots) ... 40
Number of roots in the CIS initial guess ... 760
Number of roots to be optimized          ... 19
Solving roots                            ... together
Number of amplitudes to be optimized    ... 2811375

--------------------------------
AUTOMATIC CHOICE OF INCORE LEVEL
--------------------------------

Memory available                         ... 256.00 MB
Memory needed for Residual-vectors       ... 407.20 MB
Memory needed for Ritz-vectors          ... 407.20 MB
Memory needed for 3-ext integrals       ...    0.00 MB
Memory needed for Sigma-vectors          ...  16288.00 MB
Memory needed for State-vectors          ...  16288.00 MB
-> Final InCoreLevel ... 0

Dressing integrals for EOM-CCSD          ... done ( 42.1)
[file orca_tools/Tool-IntegralList/qcmatstore.cpp, line 2308]: Error TMatrixContainers::AddMatrix - Failed to add 9 9 to eomcc2.EOM_CSTATE.35.tmp

ORCA finished by error termination in MDCI
Calling Command: /root/software/orca601/orca_mdci eomcc2.mdciinp.tmp
[file orca_tools/qcmsg.cpp, line 394]:
  .... aborting the run[attach]107666[/attach][attach]107666[/attach][attach]107666[/attach][attach]107666[/attach]

[attach]107666[/attach]

作者
Author: sobereva 时间: 2025-3-6 02:32
设置足够的maxcore
后HF应当用tightSCF

作者
Author: YJJ@ 时间: 2025-3-6 14:06

sobereva 发表于 2025-3-6 02:32
设置足够的maxcore
后HF应当用tightSCF

谢谢老师，成功算出来了！

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