Nurul i2zat) pin SaWARUDDIN Rorsao © dw qnig method seroh men you have the cheice between “AF, "LOA, "PIED “Deo” ond “BRLUP* methods: 8) Choose one option woulel yor we 4? Yeveql jhe chen cinfermade of the Crmpound - = BBLyP metheds W support your answer in Ica). = BILYP is the most Widely WSed functional becouse Tr reprodyces the ake smaller and larger molecules! symmetry very wells BILUp Te generally @ faster methed than ether Melhedls ancl usually yield comparable Bnd reasonable result and gaps: Q whos hapPen if you choose fhe other OPH FPA frm your answer In \ Ca)? > ING other oplith free “Sr Such a3 HE methed , HF mephod can be overestimate because ure method do mt fully Incorporaje electromic SWRNAH VN Hence, resulkng the enerBies Would be foo hs high While pure densiy functienal such as LOA wend underestimate ac LOR eorgy Only aepemls on dhe Clea dengity deniihy value at each space put. Scanned with CamScanner@ _VFrom ane rable, Aetermme tke oripuy of 1a POE cateatertion = PEE colmtedion in calculation 6, Eigenvae = -0.2776203, total energy > -b- 499618 ancl basis Sef = 6-3NGY B. 9 B3LYP calculagion = BaLyP colculation I$ ih cOledation 2, Where Cigenvalue = ~O. 3217006, fetal energy > -0- 5021554 andl basis set = & 3G". Be. 9 HF calewagion. * HF calculation i$ SH calculation 4, where Eigenvalue = 0-499 804, ‘etal energy = -0-499g0Gg and basis Set = 6-21". Y) Tor PBL, has a crazy eigenvaine because of the tmperfect cancellation oF fe“ toaurb Cheteee) and self-etchange tom on the KL equation. The dotal ensry SS mmest fine becouse of AC-hole Miegrates 4o~L only tne spherically averaged Be Plt SOQ Tz be Shay: Tor MUA ag Veber eewvaine leeqate of Admining of HE. For HE, # has Hdekcal same eigenvalue and foal energy “hor Ore Fractically eqyal Jo ~0.5 Hatree. There if one eNcHron in dhe Hh atom. Ye Thus there is ne Coulomb interaction with other electrons rand ho ecchange. Hence, ane. AF energy H the S48Ch energy of ane HMO Which is -0.5 Hairge , The HF eigenvalue Cquastion for the H Stom is just from the Schrodinger equation for " the # atom due to That there are me double Counting teckaat Corrections because dhere iS only one Clecivon that Sve no Coulome and) ne exchange ‘nitration sack the arfifiGal Self -Coulon and Seif -€#hAnge of Ane single Elechon with itself con cel exaciy ertrary to PBe and baLyp. Therefore, tr the energy ond single Figenvaine are equal im this special case, Scanned with CamScanner@ Print uy the veaten of the differences between DEI methecl ancl HF methos: Fintiy, ake mah differences between DFT and HF is the way hot Hey area? Clectron covretation: Jn DFT, electron testbeds corre!stion thar is treated Usnd AP exchange - correlation func}ronal whith ik a Mathematital appreximayion of the Many body efeecls of cleciven cretayien .On the otmer hand, HF dees ney include ClecHron Correlation beyond that provided by the ArHiymmeiry of the wave fun ion, which mete. makes if Iese acurate bub i fe & simpler method: AS © resuit, DET is generally mere acturote than HF for MANY CaleulshPn types, particulary for Systems with strong electron corretefion . Another key difference beeen PFT ancl HF iS the way they treat the exch Er€rOy exchange of the electrons Th DET, the exchange energy i treated uting dhe exchange - correlation functional while th HE, iF Te veated ating the e&thange operator, wich iso Mathemotical Cepretentation of the way thet sleetens @ interac with ech otmer, Thit difference dr treatment cin lead te differences m she Calemiayed see system Rlechnit structure Md can affect tne overall Clemlatoas accuracy: BESS, DET only censete rs the elEcinn dtasy / whereas AF method considers the WANEfUNcHon of €Mch electron iMdurdvaly . The funchPnal in OFF depends on tine €lecvon dendily Wh meAnuhle The HE cauatcens depend on the wavefunction of eoch electron. Thut, OFT is gererenty conrdered $e be more accurate ome versatile pited—ewm and commonly used methed while both OFT and AF ave PeMtrful methed® Te carcuigte he elecprenre Siewcture Of atom and molecules. Scanned with CamScanner® disease uvefiy the mom bonpibryons of computatroaal modelling Th modern chemitiry. One of the mah entibujion of eompatasaynal modeling meter Chomising Y att ac a4ost for defsiling Mechanisms of metecuinr “ecegnition between projemg and Tuleh tors , Pris st-due—te-arg—eempehational modeling: ante otey. This con be 4 key do the understanding ant development °F new pharmacenteale for she Weatment of a number of aiseases Nest, Lemputabiens| modeling can make a EAE forecoping Models 1° OK Predictions based on numerous amosprenie factors, Accurate weather predictins can project Fre and property and help atitity @mpanies plan fer Power increases that occur wig extreme male shifty. Resides, computational modelling ACK os Om Important tock, drat can be used to predioy ofomie He Struchure, vibrational frequoncies , binding Cnergits, heats of reaction elec}nieal Properties and mechanical properties ef Organie and ino~BAnie mayerions- Other thon hot, computeftonal modelivhg has rele in Studymg fer track ‘fectivus dicease. ly is beihg used do drack fects diseases m PepwIetions , Then tay tne mast effective Tater ventrond podumpniter and adjuck Whtrventions to reduce falisease Spreadness. from Anis, it AS Re human Nves and reducing Sess en the hemWheare iystem duins mfectious disease pandome SF Pandemic. Lastly, compusational Madeling is used by researchert for wedicting drag side effects because if can heip te aegegn daagt not unt We the safes for patients and tess likely +b have Ge effects, Thay approach com reduce many years heeded 4 develop 9 Lafe and effective medication. Scanned with CamScanner