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RIMP2: Essential Keywords

Apart from keywords $maxcor, $mp2energy and $freeze (see above) rimp2 also needs

$cbas file=auxbasis

cross reference for the file specifying the auxiliary basis as referenced in $atoms. We strongly recommend using auxbasis sets optimized for the corresponding MO basis sets.

Reasonable settings for these keywords may be generated by the tool Rimp2prep. Moreover you may specify by hand:

$tmpdir /work/thisjob

specification of directory for scratch files; by default files are written to the working directory; works also with capital letters (for consistency with ricc2).
$c1algorithm

avoids symmetry gymnastics in case of C1-symmetry, rather for debugging
$cbasopt

enforces calculation of

$\displaystyle {\frac{{-\vert<ij\vert\vert ab>_{(exact)}-<ij\vert\vert ab>_{(RI)}\vert^2}}{{(\epsilon(i)+\epsilon(j)-\epsilon(a)-\epsilon(b))}}}$,    

necessary for characterization of auxiliary basis set quality and for auxiliary basis optimizations; works only for C1-symmetry.
Note: all integrals are kept in memory, so this is for atoms and small molecules only.
$tplot

Enforces plotting of five largest t-amplitudes as well as five largest norms of t-amplitudes for fixed pair of occupied orbitals ij. By additional integer this number may be changed.
$mp2occ

Enforces plotting of all eigenvalues of the MP2 density matrix.


next up previous contents index
Next: Keywords for Module Ricc2 Up: Keywords for Modules Mpgrad Previous: MPGRAD: Optional Keywords   Contents   Index
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