File: input.dat

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file content (24 lines) | stat: -rw-r--r-- 582 bytes parent folder | download | duplicates (5)
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% Test case for some of the PSI3 out-of-core codes.  Thcode is given only
% 2.0 MB of memory, which is insufficient to hold either the A1 or B2
% blocks of an ovvv quantity in-core, but is sufficient to hold at least
% two copies of an oovv quantity in-core.
%
% TDC, 8/05

psi: (
  label = "EOM-CCSD/aug-cc-pVTZ H2O for testing OOC ovvv codes"
  wfn = eom_ccsd
  memory = (2.0 MB)
  reference = rhf
  dertype = none
  jobtype = sp
  cachelev = 0
  states_per_irrep = (1 0 0 1)
  basis = "aug-cc-pVTZ"
  zmat = (
    h
    o 1 0.9
    h 2 0.9 1 104.
  )
)
transqt:memory = (5.0 MB)