[molpro-user] Too many active orbitals in MRCISD calculations.
addiw7 at googlemail.com
Sat Oct 4 20:38:20 BST 2014
Dear molpro experts,
I have already written here about this problem but I did not get a clear
answer and I'd like to tackle it again. I want to perform MRCISD
single-point calculations and I get error saying that I have too many
active orbitals. I've already been informed by you why it is so and I
understand it but according to what Evgeniy Gromov wrote on 10th March this
problem was removed:
"Actually, I heard that the 32 limit had been removed in the latest
version of molpro. So, it's strange you hammered into that problem."
I use molpro2012.1.12 version. Is there more recent one?
Is it possible to overcome this issue or should I forget about using molpro
to do my calculations as I wish?
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