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@andersx
Last active February 16, 2018 16:11
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ORCA DLPNO-CCSD(T)/def2-TZVP calculation for a water molecule with sane output and MDCI block settings.
# Just standard input here
! DLPNO-CCSD(T) def2-TZVP def2-TZVP/C TightSCF
# Number of processors
% pal nprocs 4 end
# Memory per core
% maxcore 2000
% mdci
# Loose cut-off
# TCutPairs 1e-3
# TCutPNO 1e-6
# TCutMKN 1e-3
# Normal cut-off
# TCutPairs 1e-4
# TCutPNO 3.33e-7
# TCutMKN 1e-3
# Tight cut-off
TCutPairs 1e-5
TCutPNO 1e-7
TCutMKN 1e-4
# Faster/less disk-IO for large jobs
LocalTrafo 3
# No need to construct explicit
# density matrix by default
Density None
end
% output
# Suppress all sorts of bullshit
printlevel mini
print[ P_SCFInfo ] 1
print[ P_SCFIterInfo ] 1
# Do you really want every orbital printed??
print[ P_OrbEn ] 0
print[ P_Cartesian ] 0
end
% elprop
# Suppress more bullshit
Dipole False
end
* xyz 0 1
O 0.1595880 -0.6990793 -2.4699670
H 0.1563807 -0.5914471 -1.5190430
H 1.0344781 -0.4206872 -2.7399973
*
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