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CompHEP was created as a program for calculation in the interactive regime. ... Due to this circumstance we have implemented the batch (or, say, `blind') calculation mode into CompHEP. If one launches s_comphep with an option "-blind", e.g. $COMPHEP/s_comphep -blind STRING . ... Right Arrow . ... So, the user has a possibility to concatenate into STRING a list of commands which simulate the keyboard and execute s_comphep in the non-interactive mode. ... COMPHEP/s_comphep -blind "]}}]]]}9" . ...

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... General Contraction (GC) i=j cijxkylzmexp(-jr2) common set of exponents within each shell type (very) long expansions Examples: Roos' ANO, Dunning's cc-pVXZ (to some degree) Standard Direct Fock matrix formation code loop over all shells (P index) loop over Q P, Q in P domain loop over all shells (R index) · loop over S R, S in R domain Check (PQ|RS) using selection criterion Calculate non-negligible (PQ|RS) if any Add their contributions ...

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... NOVEL APPROACH TO SYNTHESIS OF THE INDOLIZINE NUCLEUS AND THE CLASS OF 5-AMINOINDOLIZINES BY RECYCLIZATION OF THE 5-METHYLOXAZOLO[3,2a]PYRIDINIUM CATION: ALTERNATE CONFIRMATION OF A COMPUTER PREDICTION E. V. Babaev and A. V. Efimov We previously proposed two novel synthesis schemes for the indolizine nucleus by recyclization of the oxazolo[3,2a]pyridinium cation nucleus I when treated with CH-acids [2,3]. In both cases, the oxazole moiety of the bicycle was transformed to a pyrrole moiety. ...

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