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A question about scf convergence

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3 years 22 hours ago - 3 years 22 hours ago #1189 by cwang
A question about scf convergence was created by cwang
For the given input

basis=cc-pVDZ
calc=ccsd
scftype=RHF
scfmaxit=128
scftol=12
mem=300MB
mult=1
core=0
ccsdthreads=1
ptthreads=1
cctol=15
ccprog=mrcc
symm=off
verbosity=3
dens=2

unit=angs
geom
Ne

when I set scftol into scftol=15, the calculation will no longer converge (output attached). I tried scfmaxit, scflshift, scfdamp, qscf with different values, it still cannot reach 10^-15 convergence threshold. I understand this is near the limit of double precision. Is there any method to let the SCF converge in this region and let the CC energy print over 12 decimals (for check reference value)? In PySCF, it seems to work to 10^-15. Thank you very much.
Attachments:
Last edit: 3 years 22 hours ago by cwang.

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