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I tried tce:readint because tce:read_integrals is broken (tce_hash issue). It only seems to work with 2eorb 1 and 13. I guess it's not documented so it's not wrong per se, but it's not obvious why it shouldnt' work for all 2eorb cases.
echo
start w4_ccsd_cc-pvqz_energy
memory stack 2000 mb heap 100 mb global 6000 mb noverify
permanent_dir .
scratch_dir /tmp
geometry units angstrom
symmetry c1
O -1.367062 1.364510 0.007273
O -1.364510 -1.367062 -0.007273
O 1.364510 1.367062 -0.007273
O 1.367062 -1.364510 0.007273
H -0.395152 1.503429 -0.005375
H -1.503429 -0.395152 0.005375
H 1.503429 0.395152 0.005375
H 0.395152 -1.503429 -0.005375
H -1.687281 1.875361 0.755434
H -1.875361 -1.687281 -0.755434
H 1.875361 1.687281 -0.755434
H 1.687281 -1.875361 0.755434
end
basis "ao basis" spherical print
* library cc-pvqz
end
scf
rhf
singlet
thresh 1e-8
maxiter 100
vectors input w4_scf_cc-pvqz_energy.movecs
noprint "final vectors analysis" "final vector symmetries"
semidirect memsize 200000000 filesize 0
end
tce
freeze atomic
scf
ccsd
thresh 1e-2
maxiter 10
2eorb
2emet 5
idiskx 1
attilesize 40
tilesize 32
end
set tce:nts F
set tce:writeint t
set tce:ccsd_t2_8_alg 1
task tce energy
set tce:writeint f
set tce:readint t
set tce:ccsd_t2_8_alg 2
task tce energy
The text was updated successfully, but these errors were encountered:
I tried
tce:readint
becausetce:read_integrals
is broken (tce_hash issue). It only seems to work with 2eorb 1 and 13. I guess it's not documented so it's not wrong per se, but it's not obvious why it shouldnt' work for all 2eorb cases.The text was updated successfully, but these errors were encountered: