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    1. PC GAMESS/Firefly DOCUMENTATION - two-electron integrals precision
    ... First of them, recent GAMESS (US) versions use HONDO integral package for diffuse s, p, and sp shells even if inttyp is set to ...
    [ Сохраненная копия ]  Ссылки http://classic.chem.msu.su/gran/gamess/inttyp.html -- 3.4 Кб -- 18.03.2009
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    2. Firefly/PC GAMESS DOCUMENTATION - LARGE SCALE CI, MCSCF, and QDPT2
    ... integral transformation, using either its direct variant (preferred), or conventional with 2-e integrals distributed over nodes ...
    [ Сохраненная копия ]  Ссылки http://classic.chem.msu.su/gran/gamess/mcscf.html -- 6.1 Кб -- 07.02.2010
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    3. http://classic.chem.msu.su/gran/gamess/gcmcscf.pdf
    ... Integral transformation CI problem DM1 & DM2 calculation Orbital improvement Multiple different strategies based on linear, quasi-linear, or quadratic minimization methods Large basis sets, medium size active spaces Performance limited by integral ...
    [ Текст ]  Ссылки http://classic.chem.msu.su/gran/gamess/gcmcscf.pdf -- 96.1 Кб -- 22.11.2006
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    4. Real time data compression and decompression in the PC GAMESS/Firefly
    ... packs two-electon integrals in AO basis (which are stored in the file AOINTS), GUGA CI Hamiltonian matrix (stored in the file WORK16), GUGA CI formula tape used by MCQDPT and XMCQDPT runs (file MCQD65), half-transformed two-electron integrals (file DASORT ...
    [ Сохраненная копия ]  Ссылки http://classic.chem.msu.su/gran/gamess/packing.html -- 3.7 Кб -- 28.03.2009
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    5. Notes on some of Firefly's specific features
    ... Spherical Basis Functions . Fast Two-electron Integral Code . Additional comments on Two-electron Integral code selection . ... Additional comments on Two-electron Integral code selection . Quantum Fast Multipole Method . Density Functional Theory . ...
    [ Сохраненная копия ]  Ссылки http://classic.chem.msu.su/gran/gamess/readme.html -- 6.4 Кб -- 23.08.2014
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    6. http://classic.chem.msu.su/gran/gamess/qdpt2.pdf
    ... 4 ijab |< ij || ab >|2 ijab Parameters: N, Nocc, Nvir Integral transformation - N5 step Only minor overhead due to PT power series summation itself (N4 step) MP3 and above: Integral transformation Intermediate quantities individual terms of the As in the ...
    [ Текст ]  Ссылки http://classic.chem.msu.su/gran/gamess/qdpt2.pdf -- 156.1 Кб -- 25.06.2006
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    7. http://classic.chem.msu.su/gran/gamess/eri_ineqs.pdf
    ... integrals screening Alexander A. Granovsky* Vladimir I. Pupyshev+ + *Laboratory of Chemical Cybernetics Laboratory of Molecular Structure and Quantum Mechanics M.V. Lomonosov Moscow State University, Moscow, Russia November 15, 2006 Notations p, q, r, s ...
    [ Текст ]  Ссылки http://classic.chem.msu.su/gran/gamess/eri_ineqs.pdf -- 62.7 Кб -- 21.11.2006
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    8. http://classic.chem.msu.su/gran/gamess/gencon.pdf
    ... integrals over shell quartet loop over all primitives in P shell loop over all primitives in Q shell loop over all primitives in R shell · loop over all primitives in S shell Calculate contribution due to combination of four primitive functions to (PQ|RS ...
    [ Текст ]  Ссылки http://classic.chem.msu.su/gran/gamess/gencon.pdf -- 69.8 Кб -- 22.11.2006
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    9. http://classic.chem.msu.su/gran/gamess/table_qdpt2.pdf
    ... Integral transformation - N5 step Only minor overhead due to PT power series summation itself (N4 step) MP3 and above: Integral transformation Intermediate quantities individual terms of the As in the case of MP2, N4 for MP3) - N5 step (amplitudes ...
    [ Текст ]  Ссылки http://classic.chem.msu.su/gran/gamess/table_qdpt2.pdf -- 224.3 Кб -- 02.11.2006
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    10. Firefly/PC GAMESS DOCUMENTATION - NEW MP2 GRADIENT CODE
    ... to store half-transformed 2-electron integrals (file DASORT) and non-separable part ... Firefly uses sparsity of half-transformed integrals and DM2 to save disk space by ...
    [ Сохраненная копия ]  Ссылки http://classic.chem.msu.su/gran/gamess/mp2grd.html -- 12.6 Кб -- 11.11.2010
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