
games (yuu. ess)

saadhaarana anhu mariyu paramaanu electronic nirmaana vyavastha (games (us)) anedi ganana rasayana shaastra karyakramam kosam computer software. asalu code aktobaru 1,1977naa chemistry prajectlo gananala kosam jaateeya vanarulugaa praarambhamaindi. 1981loe, code bays games (us) mariyu games (yuke) vaeriyantlugaa vibhajinchabadindi, ivi ippudu gananeeyamgaa bhinnamgaa unnaayi. ayova state universityloni garden research group sabhyulu games (us) nuu nirvahistaaru. games (yuu. ess) soars code soars-andubaatulo unna freewarega andubaatulo undhi, conny licenses parimitula kaaranamgaa open soars software kaadu.
saamardhyalu.
games (yuu. ess) hartree-phaak paddhati, saandrata kriyaatmaka siddhaantam (dii. eff. tii), saadhaaraneekarinchina valence baand (zii. vii. bii) mariyu bahula-aakruteekarana sweeya-sthiramaina kshetram (emm. sii. ess. sii. eff) thoo sahaa aneka saadhaarana ganana rasayana shaastra gananalanu cheyagaladu. eee scf lekkala taruvaata sahasambandha diddubaatlanu aakruteekarana paraspara charya (ci), rendava arder mueller-pleaset perterbation siddhaantam (empi2) mariyu coupled cluster (sisi) siddhaantam dwara anchanaa veyavachu. quantum mechanics mariyu molecular mechanics upayoginchi vivikta prabhaavavantamaina fragment potentials ledhaa continume models (pcm vantivi) dwara draavakam prabhavanni pariganinchavacchu. moodava arder douglus-croll scalar padaalatoe sahaa saapeksha diddubaatlanu lekkinchavacchu.
games (yuu. ess) programme resolution-off-dhi-identity (ari) sumaru paddhatulanu kaligi untundi, idhi eri tensornu moodu center maatrikalagaa project cheyadam dwara oka paddhati yokka mottam kharchunu taggistundi. rii ujjaayimpu varusaga empi2 mariyu ccsd (tii) paddhatulaku vartinchabadindi. goppa scaling mariyu vegavantamaina gananalanu anumatinche mpi/openmpi samaantara namuunaa nundi rii-empi2 mariyu rii-sisi code prayojanam pondutaayi. 
games (yuu. ess) loe vichchinnam chese paddhatula shreni kooda undhi, idhi pedda anuvunu chinna, marinta saadhyamayye sakalaalugaa vibhajinchadam dwara pedda paramaanu vyavasthalanu lakshyamgaa chesukovadaniki viniyogadaaruni anumatistundi. fragment molecular arbital (efmo) paddhati, effective fragment potential (efp) paddhati mariyu effective fragment molecular arbital paddhati (efmo) udaaharanalu.
professor class rudenberg pratipaadinchina pakshika-paramaanu kakshya (kwavo) vislaeshanha aadhaaramgaa games (us) software samagra bandha vislaeshanha saanketikatanu kooda andistundi. kwavo vislaeshanha anuvulalo bandham paramaanu kakshyala yokka pakshika-paramaanu drukpathaanni andistundi. ivi bandham disanu choopinche oriented arbitols. kwas vaari baand arder (boow), kinetic baand arder (kbo) dwara vargeekarinchabadutundi, idhi baand yokka balam yokka kolata, mariyu vaari occupation number. kwavo vislaeshanha anedi anuvulalo ledhaa chinna nundi madhya taraha parimaanamlo bandha namuunaalanu adhika sthaayi khachitatvamto adhyayanam cheyadaaniki viniyogadaarulanu anumatistundi. 
programme neerugaa molecular mechanicsnu cheyakapoyina, idhi prabhaavavantamaina fragment potentials dwara ledhaa tinker kodto interfaces dwara mishrama quantum mechanics mariyu molecular mechanics gananalanu cheyagaladu. pedda vyavasthalanu sakalaalugaa vibhajinchadam dwara vaatini chikitsa cheyadaaniki sakala paramaanu kakshya paddhatini upayoginchavacchu.
dheenini valence baand vb2000 mariyu xmvb prograamlu mariyu sahaja baand arbital (nBO) janabha vislaeshanha prograamtho kooda anusandhaaninchavacchu.
input faillu keelaka padha aadhaarita pathakaanni upayogistaayi. udaaharanaku, $contral scufty = rohf maxit = 30 $end, idhi code yokka scf bhaagam parimitam cheyabadina open-shell hartree-phaak (rohf) ganana cheyaalani mariyu phalitam 30 punaraavruttulaloo kalusukokapothe vadiliveyaalani nirdesistundi. avtput aangla bhasha text failuloo untundi.

