HARTREE-FOCK PROGRAM

Abstract

1 n l.h c prCl:ient r'ese-arc h pr'ojec L \~ e IU,lve jllsLu l J e d tliid Lc-~I e d two COJUputo ,' prog r'uru s for' the c ulculat.ions ur ulomiJ: ';I n d molec ular' S L ,'ue 1.1.1 l' e , T he r i ,'S I. pr'oj.{r'f.tm i s f o r' i!al'L ['ee-Foc ]{ lULL I L .i c onf'i.g ucaLion c al c l r LaLions o f alolll alld ionized s pe ci.es , T he o hjec Live of l hi s pl'Og E'UIiI is La Lo solve the coupled inl. e~ r'o-di f f'e l'enLLr! e qual.i(J1I f o t, ,'ud iHI HHv e fun..: L i O riS 1.0 c ,xl.n;t c L €' I'le rgy IIlll ! Lirlels of " cOllri g ul'aLion. The equu l ion s Ill'e being s olv e d i Le l'n L i vc I y using sel f'-c o n s i s t e n L fi e ld meLhod , The s L, 'uc.:\.uJ"e of pl'og r'am i s s u ('h Lhat Llle f ('02en con~ u[Jp l'oxi rnn tion lila) lIe II s.-:d. The p,'og r'allL \~HS o r' i.g illalJy designeu I"Of' V .. \X- 11 -780 , h e Ila v o;" mo di fied iL f o r' NP.C-G10 , In Ol'd e r.' Lo c h ecl, til l.: pel'fo l 'lI1fl nee o r LIre have pe r formed alJ- i 'I 'i l i o Iln, '\. ree-Foc k calc ulat ions for 6 6 1 I 2p 3s g r ound state a nd 21' 3d exc i t.ed s Lal.e of sod iulU, 6 2) 31' 4 s g l'ound stale of Polussium 1.'1. 111.1 3 1 g I'OU nd s lute of Caulll iulil. 'r h e secollr! PI'Ogl"fll!l is based 011 Chebyshev p o l Yllo wial filting a nd i!:;> espec i. all y d es igned t.o exLI'[tc.:l. Lhe \"avel e n~l.h s from Lhe expe rirllen t ally ['ec or.ded absorptjo n /em i ss i on specLn\m llsing knowfr wavelenglh standat'd s , The Ilrain advantage of this lH'og ,'am i s I.hal. iL rejec ls auLomati c ally if a waveleng Lh s t a ndard does not fit. or Illiss id entified , We have ctlec ited the valid ity o f this prog r a lll by calculat ing lhe unkn~w l l \4avelength of experimental data o f I\ I'Y P l.on I'eco rded at higll l'e501uti ol\ and hig h dispel'sio r~ .