| 8:14:44 AM PDT - Fri, Oct 19th 2012 |
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Hi Baris,
The active-space CR-EOMCCSD(T) method calculates only the corrections to the active-space EOMCCSD excitation energies. If you want to calculate dipole moments you need to use either EOMCCSD or EOMCCSDT (we don't have dipole moments for the active-space EOMCCSD approach). Due to the size of the system, I guess EOMCCSD should be your method of choice. For the EOMCCSD calculations please use the following TCE settings
2eorb
2emet 14
split 2
tilesize 30
attilesize 40
These settings provide the best performance for the GA-based algorithm (using disk option may slow down the calculations). Anyway, 2eorb option is valid for the RHF and ROHF references (your case).
2emet 14 allows you to reduce the memory requirements during the 4-index transfromation by storing only a part of atomic 2-electron integrals. The "split" tells you that the original atomic 2-electron file will be split into 2 batches (only one batch is stored in memory at the time). You may used "split 3", "split 4" etc.
Best,
Karol
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