| 4:28:58 PM PDT - Mon, Jul 16th 2012 |
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LRCC
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Hi Chris,
it is always safer to use the explicit memory allocation.
Assuming you gave 2GB available per core please use the following memory specification:
memory stack 1000 mb heap 50 mb global 800 mb noverify
I also presume that your molecule is of closed-shell type. In such a case please use the more efficient form of the 4-index transformation (which is valid only for the RHF/ROHF references).
In order to enable it please add the following lines to your tce input group:
2eorb
2emet 13
attilesize 40
make sure that tilesize is smaller than the attilesize. By enabling this 4-index transfromation you will
save a lot of memory.
Best,
Karol
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