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Calcium Basis Set Error? #1271

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JonathonMisiewicz opened this Issue Oct 1, 2018 · 5 comments

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JonathonMisiewicz commented Oct 1, 2018

Reposted from forum with modification.

The following attempt at open-shell SAPT fails with segfault forrtl: severe (174): SIGSEGV, segmentation fault occurred. Original reporter concluded it was a problem with Calcium, as modifying it to Chlorine (along with the charges) resulted in a successful computation. The example molecule is reduced from the original report, for ease of reproduction. 40 GB is (hopefully) enough to indicate this is not a problem of needing more memory.

molecule {
0 1
H -0.803001 1.098737 0.000360
H -0.919454 -1.089722 0.000521
O -0.035537 -0.067631 0.000218
--
2 1
Ca 2.281447 -0.004247 -0.000154
units angstrom
no_reorient
symmetry c1
}

set globals {
scf_type df
FREEZE_CORE true
}

basis {
assign aug-cc-pVTZ
assign Ca def2-TZVPP
}

df_basis_scf {
assign aug-cc-pVTZ-jkfit
assign Ca def2-TZVPP-jkfit
}

df_basis_sapt {
assign aug-cc-pVTZ-RI
assign Ca def2-TZVPP-ri
}

energy('sapt0')```

@JonathonMisiewicz JonathonMisiewicz changed the title Calcium Calcium Basis Set Error? Oct 1, 2018

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jgonthier commented Oct 7, 2018

Maybe I am missing something, but are you sure this is open-shell SAPT? It seems these are two closed-shell singlet systems, I would then expect the default treatment to be restricted.

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JonathonMisiewicz commented Oct 7, 2018

My mistake - the HF computations are all closed-shell. Nothing is printed to the output file to clarify which SAPT0 is running.

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PeterKraus commented Nov 10, 2018

This is another freeze_core True issue - without it, the job runs fine.

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PeterKraus commented Nov 10, 2018

The problem is that with freeze_core True, the second monomer (Ca2+) has no unfrozen electrons. I'm not sure what the proper fix would be: probably freeze_core $n support (where $n is n-th previous period).

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JonathonMisiewicz commented Nov 10, 2018

Good detective work!

Fixing this issue wouldn't require freeze_core $n support, only changing the default behavior when the core level isn't the same as in the neutral species. I'll suggest this as a possible new developer issue at the conference today.

That said, it would also be really nice to be able to set the core level for individual atoms, rather than going through the clunky and somewhat obscure num_frozen_docc and frozen_docc. We have a project in my research group that requires correlating an extra level of electrons just for neutral calcium.

@PeterKraus PeterKraus referenced this issue Nov 10, 2018

Merged

Charge-aware frozen core #1350

5 of 6 tasks complete

@loriab loriab closed this in #1350 Jan 17, 2019

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