Sorry that I forgot to post the output files.
Xubo
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I'm not sure why (maybe the use of a contracted basis set?) but your SCF energy from the recomputed Fock matrix in the CCSD is very much different from what arises from the DHF calculation.
For the amfi question, you can increase the default charge on the atom(s) to get the amfi to converge (.AMFICH). See: http://www.diracprogram.org/doc/release-19/manual/amfi.html
regards, -Kirk
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Hi,
Ad: „the recompiled orbital energies are different than the ones coming from the SCF calculation“
X2Cmmf seems to work properly with EOM-CC, need more tests.
Instead, try X2C Hamiltonian.
M.
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On 18 Apr 2021, at 09:25, Andre Gomes <asp...@gmail.com> wrote:
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HI Xubo,
I just started looking at this thread. I note the following in your input
.ACTIVE energy -2.0 10.0 1.0
What occupied orbitals do you aim to include ? How did you select the lower energy threshold ? Could it be that the the number of occupied orbitals included along the potential curve varies ? Please check.
All the best,
Trond
HI again,
if I understand correctly is that your potential curves are discontinuous. Did you check that you have the same number of occupied (and even virtual) orbitals for each point of your potential curve ?
All the best,
Trond
I'm targeting at the 5 valence electrons and 10 inner d shell electrons resulting in 30 electrons correlated in total
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Dear Xubo,
I went ahead and ran your job here, more or less the same input with a few differences (and I only asked for CCSD rather than EOM-CC). In particular for the 4-index transformation I used the default scheme 6 rather than 4. My Dirac version is also built with 64-bit integers whereas I note yours was 32-bit. As you can see from the attached, my run was just fine.
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