Dear Developers,
I would appreciate if somebody could help me to handle the following error message:
I have a system with 30 atoms, using M06-HF/Def2-TZVP calculation settings.
The error is the follows:
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Non-variational initial energy
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Total energy = -400.526562
1-e energy = -1259.350525
2-e energy = 501.794083
HOMO = 0.244075
LUMO = 0.246641
Time after variat. SCF: 9.9
3 Center 2 Electron Integral Information
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Maximum number of 3-center 2e- integrals is: 32227428.
This is reduced with Schwarz screening to: 21063504.
Incore requires a per proc buffer size of: 2923513.
The minimum integral buffer size is: 400737
Minimum dble words available (all nodes) is: 1566304964
This is reduced (for later use) to: 1565901823
Suggested buffer size is: 2923513
no. integral batches is: 1000
2.924 MW buffer allocated for incore 3-center
2e- integral storage on stack.
nlast n3cdbl 2930676 2923513
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dft_3cincor: blew out of dbls 999
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current input line :
102: task dft energy
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This error has not yet been assigned to a category
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For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
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