N. Nazarov, i.I. Naza~ova, and I'. V. Tergov, DAN ssSR. 122, 82, 1959. 16. E. l~aude, E. IL H. Jones, snd G. Rose, I. Cbeln. $oc., 1104, I94%. I'L P. Karter, Ch.
15. 1. N. Nazarov, i . I . Naza~ova, and I'. V. T e r g o v , DAN ssSR. 122, 82, 1959. 16. E. l~aude, E. IL H. Jones, snd G. Rose, I. Cbeln. $oc., 1104, I94% I'L P. Karter, Ch. Coccand, and N. ~Heuss, Helv. Chlm. Acts, 20,~ 1836, 1946. 1 8 . ~. Maccol, Quart. Pa:r 1. 46, 194"1. 19. V. F. Kucherov, S. G. Kovalev, L L Saza~ova* and L. ,~. "fanovskaya, lzv. ,~lq S~P,. Otdel. Khim. Nauk, 1512, 1960. . 20. V~ F. Kuche~ov, ~. G. go.vale% G. a. Ie.ogaa, and L. A. Yanovs~ya, DAN $$SP~ I~S, 1115, 19SL = L L ~, u B. G. Kovalev, andV. F. guchetov; Izv; ~N S~P,, Otdel. Khim.:Nauk, no. 4~ 1966. 22. L. A. Yanovskaya, IL N. Stcpanova. G. A. gogan~: and V. F. Kucherov, Izv. ~N SSSR, Otdel. Khim. Nau~ 85"/, 195-3. 93. L. A. Yanovslr
: IL N. Stepanova, and V. F. Kuchcrov, Izv. JLN SSSiL OtdeL KMm. Nauk, 2097, 1964.
2'!. G. A. Kogan, L. A, Yanovskaya. P,. N. Stepanova. and V. F, Kuc,herov, Teor. ! Eksp. Khim.. 1. 414. . . .
1965 .
Z.elirtskii Institute of Organic Chemistry /tcademy of Scienc~ of the USSP~ Moscow
"8 laauaqf 19~6
LETTER TO T H E E D I T O R H O C K E L : A PROGRAM FOR C O M P U T I N G T H E S T R U C T U R E S AND PROP.ERTIES OF M O L E C U L E S Ym A. Kruglyak TeoretichcsL~ya i Eksperimental'n;~ya Kh/miya. Vol. 1, No. 3. p. 418, 19f~6 This is a completely automatic and uaiversal computer program, whose main pa~t is a process for solving for the eigcr:valucs and eigcnvectors of a re~1 symmetric matrix H:
01-
E)C = 0,
C+C = I
(I)
in which E is tm/~ matrix and C is the matrLx of the eigenvec~o~ The algor~r.krn may thus be used to realize aU methods in which an e~uarion of the t).pe of 0) must be solved. Mauix H is dia~onalized by lacobfs method. The complete form of I-~CKEL provides automatic computat~n of the foilowip.g fcav~res of lr-st:ucturcs: energy levels, wave h~Ctionso density ma~ices, polarizability matrices. Ht~ckel spin densities, and McLacMan correctior~ to these. The input data me the topologic matrix for the molecule aad the occuvation of the molecular orbitals. The program is avaLlable tn three forms: 1) La publication form in Algol-SG; 2) in the Luput language (Algol-S0) fo~ the M.20 (compiler M. R. Shura-B~.a); and 3} in M-20 language. The pco~am takc~ up about 500 cells La M-20 form. The full set of output results may be obtained without refe~e.nce to the tape for matrices of order not above 48. The ene~gylevels may be ob~ined for matrices of order not above 90. The machine time is about 1 rain foc mauiees of order 15-20. The error in the energy levels is not greater than 85, and that in tt~ wave funct/oas and other f c ~ s is 5-GS. "1~e wave fu,~tious ~:e ortb~no.-'malAzed to better than 1 in 10L A~istance was received at various stages in the compiIatioa of the program fzom the followL~g members of the loint Quantum Chemistry Group: Yu. L Gorlov (institute of Ph),sical Cnemist,-)., AS ~grSSR), V. S, Kvakush, L M. i~dol'ska),a, and B. N. ~heoiclm)f! (Lustitute of Cybernetics, AS LlkrSSg). 19 Ja~t,try 196.5
lCutrzhev~dl Incftute of l ~ I c a 2 ~ L ~ r ~
AS ~ s P , .
KIeT
270
