Posted by Nicolas Suaud on December 12, 2014 at 00:59:49:
I would like to get the DFT energy for a given set of MO, that is without performing MO optimization.
I use the SCF program.
I tried to put "iter" to 0 but the output is strange.
If I use Cholesky, it gives the following message:
"MA error: MA_allocate_heap: block 'F(K)SS', not enough space to allocate 10604696377051291008 bytes
MA failed to allocate a memory block."
Without Cholesky, it gives an energy of about +1000 a.u. whereas the energy given for the first iteration when optimizing the MO is around -1800 a.u.
I would like to be sure that the energy given at the first iteration of the MO optimization corresponds to the DFT energy for the MO set given in INPORB ?
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