
pii. kyu. ess. (software)

pii. kyu. ess. haah eka samanya uddeshacha quantum rasayanshastra karyakram aahe. tyachi mule pradhyapak pieter pales yanchya gatamadhye vikasit kelelya pahilya aii. bii. initio gradient programkade parat jaatat parantu aata tee samantar quantum solyushansdware vyavsayikdrushtya vikasit aanee vitarit kelee jaate. shaikshanik vaparkartyansathi kharchat aanee sanketsthal parvanyat ghat jhaali aahe. tyache majboot mudde mhanje bhoomiti optimization, aine. emm. aar. rasayanik shift ganana aanee mothya emm. pii. 2 ganana aanee sanganakeey samoohanvaril uchch samantar karyakshamta. yaat ghanata karyatmak siddhant, ardh-anubhavjanya paddhati, mindo/3, emm. aine. dii. oo., aii. emm. 1 aanee pii. emm. 3, cybil 5. force fieldcha vapar karoon aanvik yantriki, oniom paddhat vaparoon quantum yantriki/aanvik yantriki mishra paddhat, naisargik bandh kakshiy (aine. bii. oo.) vishleshan aanee cosmo solvation models yasah itar anek kshamatancha samavesh aahe. alikadech, bund kavach pranalinsathi eka atyant karyaksham samantar see. see. ess. dii. (tii.) code vikasit karnyat aala aahe. yaa kodmadhye itar anek poost hartree-phauk paddhati samavisht aaheth mp 2, mp 3, mp 4, cisd, sepa, cusisady aanee ityadi.
itihas.
pii. kyu. ess. karyakramachi utpatti 1960 chya dashakachya uttaradhat myer aanee paley yanni vikasit kelee hotee. teey doghehi myoonichmadhil max-plank institute phaur physics andd astrophysicsmadhye hote, jevha tyanni eka naveen ebb initio program lihayala suruvat kelee. naveen aii. bii. initio tantre sthapit karane haah mukhya uddesh hota. pele aanee myer yanchya aavadi thodya vegalya hotya. vishleshanatmak shaktinchya sankhyatmak bhinnatedware pravanata bhoomiti optimization, vishleshanatmak urja derivatives (force) aanee force constant ganana lagoo karnyat palayla swarasya hote, tarr myer coupled-electron jodee andaje (see. eae. pii. aii.), firki ghanata ganana aanee syudo natural aurbital-configuration interaction (pii. aine. oo.-see. aay.) sarkhya atyant achook parasparsambandh paddhatimbaddal utsahi hote. tyaa velee, vishleshanatmak pravanata bund-kavach hartree-phauk vevafanctionsparyant maryadit hotee. tathapi, teey 1970 madhye aniyantrit (uhf) aanee pratibandhit open-shale (rohf) paddhatinsathi heey karoo shakale. sanhitechi pahili aavrutti 1969 madhye max-plank institute aanee stutgart vidyapithat purn jhaali. tyanantar, meyarne tyala "molpro" asey naav dile aanee gaushian lobe besis sanch vaparale. 1970 chya dashakat, molprochya sadhyachya aavruttit bahu-aakrutikaran swa-susangat kshetra (emm. see.-ess. see. eff.) aanee antargat kararit bahu-sandarbh sanrachana parasparkriya (emm. aar.-see. aay.) yasarkhya anek pragat paddhati jodalya gelya. tyach velee, 1980 chya dashakat, hahns-joachim verner, pieter nolls aanee meyarchya sahakanyanni molprocha vistar keela aanee bahutek vela tyache punarlekhan kele.
darmyan, 1976 madhye, pele texas vidyapithatil bogs, austin aanee california vidyapithatil shafer yanna bhet dett hote. tyanni mool molprover aadharit texas navacha eka naveen karyakram lihila aanee gaushian lobe functionschya jaagi manak gaushian functionschi jaaga ghetali. texasne mothe renu, ess. see. eff. abhisaran, bhoomiti anukool tantra aanee companshil spectroscopy-sambandhit gananevar bharr deela. 1982 pasoon haah karyakram pudhe arkansas vidyapithat vikasit karnyat aala.
sebodware kahee naveen electron parasparsambandh paddhatincha vapar aanee hamiltondware pratham-kram emm. see.-ess. see. eff. karyakramacha vapar haah prathamik lakshaniy vistar hota. eka mahattvacha paryay mhanje wollinskine pahila vyavharik gej-invarient anoo kakshiy (jee. aay. oo.) aine. emm. aar. karyakramachi amalbajavani, jyat eka atyant karyaksham avibhajya package dekhil samavisht hote. bofilane vishleshanatmak pravanatesah eka akhandit naisargik kakshiy-purn sakriy jaaga (yuno-cass) karyakram karyanvit keela; haah emm. see.-ess. see. eff. chaa kiman-kharchik paryay aahe aanee bahutek prakarananmadhye agadi tasech karya karato. texas suruvatila 10 aay. bii. emm. aar. ess. 6000 workstation samoohavar 1995-1996 madhye samantar hote.
1996 madhye, bekarne pelemadhye pravesh keela aanee tyach sumaras, intelane pentium pro haah sangankasathicha eka processor aanala, joou qamee darjachya workstationshee spardhatmak hota aanee parimananusar qamee mahag hota. sanganakeey rasayanshastrasathi yaa sudharanechi kshamata samajoon ghet, pii. kyu. ess. tayar karnyat aale aanee samantar aii. bii. initio gananesathi pii. see. samoohanchya vyavsayik vikasasathi julai 1997 madhye ess. bii. aar. anudan arj sadar karnyat aala. darmyan, rashtriy vidnyan sansthene dilelya anudanane arthsahayya kelelya paley samoohane 300 megahertz pentium II processorcha vapar karoon linux samooh tayar karnyache tharavale. eka bhagyavan paristhitit, kahee saksham aanee sanganak praveen padvidhar vidyarthi, visheshtah magyarfalvi aanee shairel, upalabdh hote. sanganak samoohala purn yash midale aanee tyane tyachya kharchachya thodya pramanat gatacha sanganakeey mukhya aadhar asalelya aay. bii. emm. workstation samoohala mage takale.
pii. kyu. ess. programming texas kodvar pradarshit kele gele aanee tyateel kahee bhag, pramukhyane aine. emm. aar. code, arkansas vidyapithatun pii. kyu. ess. sathee adhikrut hote. (aaa) serve pramukh karye purnapane samantar asane; aanee (buub) vyapak pranalinvar niyamitpane ganana karanyachi kshamata asane yaa done muddyanche palan karnyasathi kodacha barachsa bhag mothya pramanat badalala gela. tyancha uddesh pramukhyane samanya patalichya samantartesathi (8 teey 32 see. pii. yuu.) hota, kaaran haah vaiyaktik kinwa samooh sansadhanansathi sarvat vyapakpane olakhala jaanara aakar aahe. kharokhar, agadi mothya samoohanvarhi konatyahi vaparkartyala upalabdh processorchya keval takkevariche vatap karane samanya aahe.
vaishishtye.
pqs ab initio v sathee uchch-stariy parasparsambandhit urjetil aadhar kshamata. 4.0 madhye mp3, mp4, see. aay. dii., see. aay. ess. dii., see. eae. pii. aii.-0, see. eae. pii. aii.-2, kyu. see. aay. see. dii., kyu. see. aay. see. dii. (tii), see. see. dii., see. see. see. dii. aanee see. see. see. dii. (tii) tarangyojana samavisht aahet; lagoo kelele bhoomiti anukulan (itar goshtimbarobarach, anushakti sukshmadarshakachya (aii. eff. emm.) prayoganchya parinamanche anukaran karnyasathi vaparale jaate); purn-achookata, pramanit aii. emm. pii. 2 urja aanee vishleshanatmak dhruvikaranakshamata aanee etch. eff. aanee dii. eff. tii. tarangyojanasathi hyperpolarizabilities.