DFT energy for a given MO set

Posted by Nicolas Suaud on December 12, 2014 at 00:59:49:

Hello,
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 ?

Sincerely,

Nicolas.

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Comments:
: Hello, : 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 ? : Sincerely, : Nicolas.

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