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1
orca manual 5.0.4
orca
calculation
calculations
orbitals
method
input
spin
mp2
orbital
casscf
ccsd
scf
def2
neese
active
atoms
dft
energies
phys
density
methods
correlation
matrix
detailed
transition
dlpno
parameters
keyword
sets
shell
excited
excitation
convergence
electron
atom
step
reference
spectra
spectrum
documentation
xyz
module
approximation
hessian
total
calculated
core
defined
soc
optimization
Language:
english
File:
PDF, 31.75 MB
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