- ...


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- ...)

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- ...

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- ...

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- ... multiplicity

- Provided that it is not an unrestricted
open shell run. In this case the wavefunctions will not be spin eigenfunctions
and multiplicities are not well defined.
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- ... CCSD(T).

- Note
that for the explicitely correlated CCSD variants
the explicitely-correlated double excitations are neglected for
the calculation of the triples corrections.
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- ... line

- For other avaible
approximation and the corresponding input options see Sec. 15.2.13.
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- ... DIIS

- P.Pulay; Chem.Phys.Lett., 73, 393 (1980),
P.Pulay; J.Comput.Chem., 4, 556 (1982)
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- ...
parameters
- C. C. J. Roothaan: Rev. Mod. Phys. 32 (1960) 179.
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