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WIREs Comput Mol Sci
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Molpro: a general‐purpose quantum chemistry program package

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Molpro (available at http://www.molpro.net) is a general‐purpose quantum chemical program. The original focus was on high‐accuracy wave function calculations for small molecules, but using local approximations combined with explicit correlation treatments, highly accurate coupled‐cluster calculations are now possible for molecules with up to approximately 100 atoms. Recently, multireference correlation treatments were also made applicable to larger molecules. Furthermore, an efficient implementation of density functional theory is available. © 2011 John Wiley & Sons, Ltd.

Figure 1.

PESs of low‐lying singlet A′ states of ozone computed by MRCI+Q (a) and MRCI‐F12b+Q (b). One dimensional cuts for R1 = 2.4 a0 and α = 116.8° are shown. The aug‐cc‐pVDZ (blue), aug‐cc‐pVTZ (purple), and aug‐cc‐pVQZ (red) basis sets are used. Dotted lines in (a) are those computed by MRCI‐F12b+Q with aug‐cc‐pVQZ (from Ref 49).

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Figure 2.

Three reactions studied using LCCSD(T)‐F12.

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Figure 3.

Density difference of the lowest singlet S1 and triplet T1 states of the D21L6 molecule relative to the ground state. The yellow (bright) and dark gray iso‐surfaces represent a value of +0.002 and −0.002, respectively. The excitation energies, the norms of the dipole difference vectors, and the oscillator strength (length gauge, singlet state only) are also given.

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