# RCS ##################################################################### # $Id: li,v 1.4 1992/08/27 16:30:53 ansgar Exp $ # $Log: li,v $ # Revision 1.4 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.3 1992/08/14 11:11:25 chris # comments and basissets SVDP, DZDP, TZDP added # # Revision 1.2 1992/08/12 13:34:37 chris # Polarisationsfunktionen SVP, DZP, TZP # # Revision 1.1 1992/04/28 11:06:34 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR LITHIUM # (fully optimized) # ############################################################################### # HF limit : E(2S) = -7.432727 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for Li(2S) in symmetry I: # a = 0 b = 0 ############################################################################### # * li SV # li (7s) / [3s] {511} # SCF energy is -7.4250640446 a.u. (virial theorem = 2.000000000) # This is only a local minimum of the atomic ground state energy ! # A. Schaefer, Jan. 92 * 5 s 266.27785516 .64920150325E-02 40.069783447 .47747863215E-01 9.0559944389 .20268796111 2.4503009051 .48606574817 .72209571855 .43626977955 1 s .52810884721E-01 1.0000000000 1 s .20960948798E-01 1.0000000000 * li SVP * -> li SV -> li P * li SVDP * -> li SV -> li DP * li DZ # li (8s) / [4s] {5111} # SCF energy is -7.4309987271 a.u. (virial theorem = 1.999999999) # H. Horn, Aug. 91 * 5 s 1484.2786 .76251748E-03 222.69992 .58724582E-02 50.684546 .29685750E-01 14.316666 .10983724 4.5943260 .28534702 1 s 1.5829911 1.0000000 1 s .56225886 1.0000000 1 s .47871054E-01 1.0000000 * li DZP * -> li DZ -> li P * li DZDP * -> li DZ -> li DP * li TZ # li (10s) / [6s] {511111} # SCF energy is -7.4326172485 a.u. (virial theorem = 2.000000000) # A. Schaefer, Feb. 92 * 5 s 3341.4028812 .68825734949E-03 500.95159311 .53296429956E-02 114.01103106 .27564373644E-01 32.265473060 .10988242563 10.472058523 .33943049245 1 s 3.6978284154 1.0000000000 1 s 1.3712085293 1.0000000000 1 s .51908459878 1.0000000000 1 s .74532887051E-01 1.0000000000 1 s .28233600086E-01 1.0000000000 * li TZP * -> li TZ -> li P * li TZDP * -> li TZ -> li DP * li P # additional p-GTO # Ref.: see Ahlrichs and Taylor, JdCP, 78 (1981), 315 # geometric mean of DP-exponents. * 1 p .17 1.00 * li DP # two additional p-GTOs # Ref.: C. Ochsenfeld, RA, optimized for LinFm. * 1 p .40 1.00 1 p .06 1.00 * li (6s)[2s] # li (6s) / [2s] {51} # SCF energy is -7.4243412983 a.u. (virial theorem = 2.000000001) # A. Schaefer, Jan. 92 * 5 s 259.91688715 .67168439041E-02 39.114581849 .49332784113E-01 8.8371074391 .20842642012 2.3883383233 .49422984092 .70334314309 .42791908646 1 s .44075647225E-01 1.0000000000 * li (9s)[4s] # li (9s) / [4s] {6111} # SCF energy is -7.4322481695 a.u. (virial theorem = 2.000000000) # H. Horn, Aug. 91 * 6 s 1666.7621299 .72654107588E-03 250.04549865 .56015620556E-02 56.905088720 .28451025993E-01 16.072796728 .10694941489 5.1536463737 .28863177179 1.7619300993 .50137774138 1 s .61334205359 1.0000000000 1 s .76589424485E-01 1.0000000000 1 s .29273399097E-01 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> Li(2S) 7s (uncontracted) <--- # SCF energy is -7.4303237696 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 7s E(2S)=-7.4303208 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 642.88511 .21414899E-02 -.33188942E-03 # 96.575813 .16281839E-01 -.24599776E-02 # 21.963411 .77948809E-01 -.12558883E-01 # 6.1389363 .24866675 -.39438143E-01 # 1.9051320 .47391954 -.99330805E-01 # .62145883 .33740608 -.12573309 # .47877858E-01 .68792421E-02 1.0385113 # eigenvalue -2.4779886 -.1949540 # occupation 2.0000000 1.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Li(2S) 8s (uncontracted) <--- # SCF energy is -7.4310033223 a.u. (virial theorem = 1.999999995) # derived from Huzinaga 8s E(2S)=-7.4309982 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 1470.5596 .76503511E-03 -.11534427E-03 # 220.65894 .58871241E-02 -.92995510E-03 # 50.235702 .29747881E-01 -.44322825E-02 # 14.201921 .10961037 -.18381268E-01 # 4.5635830 .28390596 -.44219703E-01 # 1.5749467 .45243734 -.10743896 # .56045142 .27583717 -.10484713 # .47858665E-01 .50818014E-02 1.0390608 # eigenvalue -2.4784034 -.1949264 # occupation 2.0000000 1.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Li(2S) 9s (uncontracted) <--- # SCF energy is -7.4324200789 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 9s E(2S)=-7.4322865 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 1498.8518360 .74688069165E-03 -.11677149116E-03 # 224.88304043 .57525408053E-02 -.90071572063E-03 # 51.179130332 .29091840616E-01 -.45967842709E-02 # 14.451695349 .10784680264 -.17456238310E-01 # 4.6302772633 .28165351681 -.48666069651E-01 # 1.5900043648 .45453842944 -.96059388494E-01 # .56548821569 .27654354899 -.13680721958 # .73408433793E-01 .97891652858E-02 .57539596399 # .28041059197E-01 -.31955643344E-02 .51726728429 # eigenvalue -2.4775196 -.1963094 # occupation 2.0000000 1.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Li(2S) 11s (uncontracted) <--- # SCF energy is -7.4326805262 a.u. (virial theorem = 2.000000000) # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 7099.1720356 .10728854441E-03 -.16710684279E-04 # 1063.8120419 .83262807537E-03 -.13066066381E-03 # 242.11050680 .43469069312E-02 -.67634144092E-03 # 68.556971437 .17882632778E-01 -.28371215367E-02 # 22.340295421 .60194574581E-01 -.95299218153E-02 # 8.0134749986 .16082296423 -.27074570550E-01 # 3.0536958806 .31903949721 -.56491641771E-01 # 1.2075774490 .40201359695 -.10012644311 # .48202250929 .19362587700 -.11339408673 # .75096259666E-01 .54739035689E-02 .56781228724 # .28318829792E-01 -.13505039746E-02 .53043974828 # eigenvalue -2.4777262 -.1963096 # occupation 2.0000000 1.0000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 1S(DZ) basis=li DZ $ehtao * 1S(DZ) ehtdata (4d20.14) # SCF energy is -7.4309987271 a.u. # 1 s eigenvalue=-.24784198374831D+01 nsaos=4 -.39304106639261D+00-.45292508318085D+00-.27755195660297D+00-.51406085112896D-02 2 s eigenvalue=-.19492270931371D+00 nsaos=4 -.62792477219156D-01-.10605873327044D+00-.10616482802685D+00 .10391747276385D+01 $end