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/calcdx {sub gsteps 1 sub div 255 div} def /computegdx {topg botg calcdx /dxcg xd} def /computeRGBdx {mark tgc aload pop bgc aload pop 3 ix 1 ix calcdx /dx3 xd 4 ix 2 ix calcdx /dx2 xd 5 ix 3 ix calcdx /dx1 xd cleartomark}def /ccdx{cml 0 eq{computegdx}{computeRGBdx}ife}def /stclr {cml 0 eq{topg gd /cgray currentgray def} {tgc aload pop c currentrgbcolor 3 array astore /cgc xd}ife}def /lgf {/steps gsteps def ry 0 ne {stclr /gf {add}def /top URy LLy sub ry mul LLy add def /lw URy top sub steps .5 sub div def lgfdo}if stclr /gf {sub} def ry 0 ne{/lw top LLy sub steps .5 sub div def}if lgfdo}def /lgfdo {ry 0 ne {/center top def lw 2 div w LLx center lw 4 div gf m URx center lw 4 div gf li s /center center lw gf def LLx center m dxcolor} {/lw URy LLy sub steps div def /top URy lw 2 div sub def /center top def LLx top m /steps steps 1 add def}ife lw w steps 1 sub dup /curstep xd {URx center li s center lw gf /center xd LLx center m dxcolor}repeat /curstep -1 def }def /sgf {/steps gsteps .5 sub def /midx URx LLx sub 1 rx sub mul def /midy URy LLy sub ry mul def /width URx LLx sub def /dx width midx sub steps div def /height URy LLy sub def /dy height midy sub steps div def /dw width steps div def /dl height steps div def width w stclr /xpos LLx def /ypos URy def /lw width def /lh height def gsteps {xpos lw 2 div add ypos m xpos lw 2 div add ypos lh sub li s /lw lw dw sub def/lh lh dl sub def /xpos xpos dx add def /ypos ypos dy sub def lw w dxcolor}repeat /curstep -1 def}def /dfc {dup mul x dup mul add sqrt dup dis gt{/dis xd}{p}ife}def /fdis {URx LLx sub rx mul LLx add /midx xd URy LLy sub ry mul LLy add /midy xd /width URx LLx sub def /gcx width rx mul def /height URy LLy sub def /gcy height ry mul def gcx gcy dfc width gcx sub gcy dfc width gcx sub height gcy sub dfc gcx height gcy sub dfc}def /rgf {/steps gsteps def fdis /lw dis steps .5 sub div def /radius lw def lw 2 div w stclr midx lw 2 div sub midy m midx midy radius 2 div 0 361 arc s lw w steps 1 sub dup /curstep xd /curstep curstep 1 add def {dxcolor midx midy radius 0 361 arc s /radius radius lw add def }repeat /curstep -1 def}def /gf {/gsteps xd/grot xd/gtype xd/ry x 100 div def/rx x 100 div def cml 0 eq {gtype 1 eq{x}if /botg xd/topg xd} {gtype 1 eq{6 3 roll}if 3 array astore /bgc xd 3 array astore /tgc xd}ife sv []0 sd eoclip gsteps 1 eq {stclr eofill} {grot rotate extents gsteps 0 eq {csteps}if ccdx gtype 0 eq {lgf}{gtype 1 eq{sgf}{rgf}ife}ife}ife rs}d /csteps {fdis dis 72 div fr mul cs p p dup xres eq{p p /gsteps xres def}{div /gsteps exch round cvi dup 1 le{p 2}if def}ife}def /ssf {dup 0 eq {p}{cs 3 ix 3 1 roll ss p p}ife}d /ssa {cs 4 1 roll p 1 ix 4 -1 roll ss p}d end /#copies 1 def wpdict begin bd a4 bp 0 14031 9921 co /CourierR 600 ff 0 0 0 clr 0 14031 9921 co gs 4 4 scale 0 /cml xd np 3510 2482 0 0 cw s gr 1200 12662 m 2693 12662 m /Times-BoldR 700 ff 0 0 0 clr (Parallel)S 78 h (Computation)S 78 h (of)S 78 h (the)S 78 h (MP2)S 78 h (Energy)S 78 h (on)S 1200 12184 m 2896 12184 m (Distributed)S 78 h (Memory)S 78 h (Parallel)S 78 h (Computers)S 1200 11264 m 4118 11264 m /Times-BoldR 550 ff 0 0 0 clr (Antonio)S 61 h (M.)S 61 h (M\332rquez)S 1200 10874 m 2759 10874 m /Times-ItalicR 550 ff 0 0 0 clr (Dpt.)S 61 h (de)S 61 h (Qu\367mica-F\367sica,)S 61 h (Fac.)S 61 h (de)S 61 h (Qu\367mica,)S 61 h (Univ.)S 61 h (of)S 61 h (Sevilla)S 1200 10486 m 2882 10486 m (C/)S 61 h (Prof.)S 61 h (Garc\367a)S 61 h (Gonzalez)S 61 h (s/n,)S 61 h (E-41012,)S 61 h (Sevilla,)S 61 h (SPAIN)S 1200 10100 m 3822 10100 m /Times-RomanR 550 ff 0 0 0 clr (email:)S 61 h (marquez@quantix.us.es)S 1200 9312 m /Times-BoldR 600 ff 0 0 0 clr (1.)S 67 h (Introduction.)S 1200 8903 m 1800 8903 m /Times-RomanR 550 ff 0 0 0 clr (The)S 48 h (starting)S 49 h (point)S 48 h (for)S 48 h (essentially)S 48 h (all)S 48 h (methods)S 49 h (of)S 48 h /Times-ItalicR 550 ff 0 0 0 clr (ab)S 48 h (initio)S 48 h /Times-RomanR 550 ff 0 0 0 clr (molecular)S 49 h (electronic)S 48 h (structure)S 48 h (theory)S 1200 8513 m 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66 h (reduce)S 66 h (the)S 66 h (number)S 66 h (of)S 1200 5696 m (batches)S 61 h (needed,)S 61 h (making)S 61 h (possible)S 61 h (to)S 61 h (have)S 61 h (super-linear)S 61 h (speed-ups)S 61 h (on)S 61 h (this)S 61 h (step.)S 1200 5308 m 1800 5308 m (When)S 101 h (the)S 101 h (integrals)S 102 h (transformation)S 101 h (is)S 101 h (completed,)S 101 h (they)S 101 h (are)S 101 h (used)S 101 h (directly)S 101 h (to)S 101 h (form)S 101 h (partial)S 1200 4920 m (contributions)S 61 h (to)S 61 h (the)S 61 h (MP2)S 61 h (correction)S 61 h (to)S 61 h (the)S 61 h (SCF)S 61 h (energy)S 1200 3756 m (This)S 51 h (shows)S 52 h (that)S 51 h (the)S 51 h (total)S 52 h (MP2)S 51 h (correction)S 51 h (to)S 51 h (the)S 52 h (SCF)S 51 h (energy)S 51 h (can)S 51 h (be)S 51 h (computed)S 52 h (by)S 51 h (adding)S 51 h (contributions)S 1200 3368 m (from)S 68 h (transformed)S 68 h (MO)S 69 h (integrals)S 68 h (that)S 68 h (have)S 68 h (the)S 69 h (same)S 68 h (last)S 68 h (index)S 69 h (\(j\))S 68 h (independently)S 68 h (of)S 68 h (that)S 69 h (from)S 68 h (others)S 1200 2980 m (MOs.)S 69 h (The)S 69 h (total)S 69 h (MP2)S 68 h (energy)S 69 h (is)S 69 h (then)S 69 h (computed)S 68 h (by)S 69 h (adding)S 69 h (all)S 69 h (contributions)S 68 h (together)S 69 h (in)S 69 h (a)S 69 h (global)S 68 h (add)S 1200 2592 m (operation.)S 1200 1804 m /Times-BoldR 600 ff 0 0 0 clr (3.)S 67 h (Concluding)S 67 h (remarks.)S 1200 1397 m 1800 1397 m /Times-RomanR 550 ff 0 0 0 clr (Preliminary)S 68 h (results)S 68 h (with)S 68 h (sample)S 68 h (molecular)S 67 h (systems)S 68 h (of)S 68 h (small)S 68 h (an)S 68 h (medium)S 67 h (size)S 68 h (show)S 68 h (that)S 67 h (this)S ep bp /Times-RomanR 550 ff 0 0 0 clr 0 14031 9921 co 1200 12698 m (parallel)S 87 h (implementation)S 87 h (of)S 88 h (the)S 87 h (computation)S 87 h (of)S 88 h (the)S 87 h (MP2)S 88 h (energy)S 87 h (in)S 87 h (the)S 88 h (HONDO)S 87 h (program)S 88 h (system)S 1200 12310 m (performs)S 58 h (extremely)S 59 h (well)S 59 h ([5].)S 58 h (Two)S 59 h (points)S 58 h (are)S 59 h (still)S 58 h (object)S 59 h (of)S 58 h (work:)S 59 h (the)S 58 h (reduction)S 59 h (of)S 59 h (the)S 58 h (cubic)S 59 h (memory)S 1200 11922 m (requirement)S 69 h (on)S 69 h (the)S 69 h (first-index)S 69 h (integrals)S 70 h (transformation)S 69 h (and)S 69 h (the)S 69 h (reduction)S 69 h (of)S 69 h (communication)S 70 h (on)S 69 h (this)S 1200 11534 m (step.)S 69 h (As)S 69 h (presented,)S 69 h (our)S 70 h (code)S 69 h (can)S 69 h (be)S 69 h (used)S 70 h (on)S 69 h (a)S 69 h (network)S 69 h (of)S 70 h (a)S 69 h (few)S 69 h (workstations)S 69 h (or)S 69 h (in)S 70 h (multiprocessor)S 1200 11146 m (computers)S 71 h (with)S 70 h (a)S 70 h (small)S 70 h (number)S 70 h (of)S 70 h (CPUs.)S 70 h (Progress)S 70 h (is)S 70 h (being)S 70 h (made)S 70 h (in)S 70 h (writting)S 70 h (a)S 70 h (new)S 70 h (code)S 70 h (that)S 70 h (will)S 1200 10758 m (eliminate)S 59 h (the)S 59 h (cubic)S 58 h (memory)S 59 h (requierement)S 58 h (and)S 59 h (will)S 59 h (be)S 58 h (suitable)S 59 h (to)S 59 h (perform)S 59 h (large)S 58 h (scale)S 59 h (calculations)S 58 h (on)S 1200 10370 m (the)S 61 h (current)S 61 h (and)S 61 h (future)S 61 h (MPP)S 61 h (computers.)S 1200 9582 m /Times-BoldR 600 ff 0 0 0 clr (4.)S 67 h (Acknowledgements.)S 1200 9175 m 1800 9175 m /Times-RomanR 550 ff 0 0 0 clr (Part)S 54 h (of)S 53 h (this)S 54 h (work)S 54 h (has)S 54 h (been)S 54 h (finnancially)S 54 h (supported)S 54 h (by)S 54 h (the)S 54 h (DGCyT)S 54 h (Project)S 54 h (No.)S 54 h (PB92-0662)S 54 h (and)S 1200 8787 m (by)S 101 h (IBM)S 101 h (Corp.,)S 101 h (University)S 101 h (Agreement)S 101 h (MHVU4802.)S 101 h (The)S 101 h (author)S 101 h (thanks)S 101 h (the)S 101 h (staff)S 102 h (of)S 101 h (the)S 101 h (Centro)S 1200 8399 m (Inform\332tico)S 61 h (Cient\367fico)S 61 h (de)S 61 h (Andaluc\367a)S 61 h (and)S 61 h (Convex)S 61 h (Supercomputer)S 61 h (SAE)S 61 h (for)S 61 h (computational)S 61 h (facilities.)S 1200 7611 m /Times-BoldR 600 ff 0 0 0 clr (4.)S 67 h (References.)S 1200 7202 m /Times-RomanR 550 ff 0 0 0 clr ([1])S 1800 7202 m (H.F.Schaefer,)S 61 h /Times-ItalicR 550 ff 0 0 0 clr (The)S 61 h (Electronic)S 61 h (Structure)S 61 h (of)S 61 h (Atoms)S 61 h (and)S 61 h (Molecules:)S 61 h (A)S 61 h (Survey)S 61 h (of)S 61 h (Rigurous)S 1200 6810 m 1800 6810 m (Quantum)S 61 h (Mechanical)S 61 h (Results)S /Times-RomanR 550 ff 0 0 0 clr (,)S 61 h (Addison-Wesley,)S 61 h (1972.)S 1200 6418 m ([2])S 1800 6418 m (J.A.Pople,)S 61 h (J.S.Blinkey,)S 61 h (and)S 61 h (R.Seeger,)S 61 h /Times-ItalicR 550 ff 0 0 0 clr (Int.J.Quantum.Chem.)S 61 h /Times-BoldR 550 ff 0 0 0 clr (5)S /Times-RomanR 550 ff 0 0 0 clr (,)S 61 h (280)S 61 h (\(1984\).)S 1200 6026 m ([3])S 1800 6026 m (M.Dupuis)S 61 h (and)S 61 h (J.D.Watts,)S 61 h /Times-ItalicR 550 ff 0 0 0 clr (Theor.Chim.Acta)S 61 h /Times-BoldR 550 ff 0 0 0 clr (71)S /Times-RomanR 550 ff 0 0 0 clr (,)S 61 h (9)S 61 h (\(1987\))S 1200 5636 m ([4])S 1800 5636 m (M.W.Smidth,)S 61 h (K.K.Balbridge,)S 61 h (J.A.Boatz,)S 61 h (S.T.Elbert,)S 61 h (M.S.Gordon,)S 61 h (J.H.Jensen,)S 61 h (S.Koseki,)S 1200 5248 m 1800 5248 m (N.Matsunaga,)S 61 h (K.A.Nguyen,)S 61 h (S.Su,)S 61 h (T.L.Windus,)S 61 h (M.Dupuis,)S 61 h (and)S 61 h (J.A.Montgomery)S 61 h (Jr.)S 1200 4858 m 1800 4858 m /Times-ItalicR 550 ff 0 0 0 clr (J.Comp.Chem.)S 61 h /Times-BoldR 550 ff 0 0 0 clr (14)S /Times-RomanR 550 ff 0 0 0 clr (,)S 61 h (1347)S 61 h (\(1993\))S 1200 4466 m ([5])S 1800 4466 m (A.M.M\332rquez)S 61 h (and)S 61 h (M.Dupuis,)S 61 h /Times-ItalicR 550 ff 0 0 0 clr (J.Comp.Chem.)S 61 h /Times-RomanR 550 ff 0 0 0 clr (in)S 61 h (press.)S ep ed end  .