# RCS ##################################################################### # $Id: be,v 1.4 1992/08/27 16:30:53 ansgar Exp $ # $Log: be,v $ # Revision 1.4 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.3 1992/08/14 11:12:31 chris # basissets DZDP, TZDP added # # Revision 1.2 1992/08/12 13:47:34 chris # Polarisationsfunktionen SVP, DZP, TZP # # Revision 1.1 1992/04/28 11:00:36 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR BERYLLIUM # (fully optimized) # ############################################################################### # HF limit : E(1S) = -14.573023 a.u. (C. Froese Fischer, 1977) # E(3P) = -14.51150 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for Be(3P) in symmetry C3v: # a = 1 b = 2 ############################################################################### # * be SV # be (7s) / [3s] {511} # SCF energy is -14.5537268707 a.u. (virial theorem = 2.000000000) # A. Schaefer, Jan. 92 * 5 s 515.18616125 .55615307983E-02 77.511037595 .41190068062E-01 17.552481693 .17913378108 4.8028940596 .44736716455 1.4516214316 .42009581920 1 s .13281633620 1.0000000000 1 s .45837372213E-01 1.0000000000 * be SVP * -> be SV -> be P * be DZ # be (8s) / [4s] {5111} # SCF energy is -14.5703354622 a.u. (virial theorem = 2.000000000) # A. Schaefer, Feb. 92 * 5 s 1429.9977041 .18225301440E-02 214.72706466 .13929388301E-01 48.839314750 .68290461508E-01 13.697512092 .23188729242 4.2820865621 .49993168126 1 s 1.3937553677 1.0000000000 1 s .19043990241 1.0000000000 1 s .61813404832E-01 1.0000000000 * be DZP * -> be DZ -> be P * be DZDP * -> be DZP * be TZ # be (10s) / [6s] {511111} # SCF energy is -14.5726557698 a.u. (virial theorem = 1.999999998) # A. Schaefer, Feb. 92 * 5 s 6526.1477796 .43731739709E-03 978.35496417 .33882071951E-02 222.65865756 .17563085078E-01 63.013028281 .70580481326E-01 20.468720182 .22263836234 1 s 7.2692487387 1.0000000000 1 s 2.7393701115 1.0000000000 1 s 1.0615791118 1.0000000000 1 s .18158440185 1.0000000000 1 s .58826820039E-01 1.0000000000 * be TZP * -> be TZ -> be P * be TZDP * -> be TZP * be P # same as 2P set because of the great importance of # p functions for bonding in molecules * -> be DP * be DP # p set taken from SV.3P basis * 3 p 3.6316917145 -.29033998305E-01 .71695694366 -.16877854032 .19541932860 -.51403419628 1 p .60515465890E-01 1.0000000000 * be SV.3P # be (7s4p) / [3s2p] {511/31} # optimized for 3P state, i.e. 1s(2)2s(1)2p(1) # SCF energy is -14.4973873188 a.u. (virial theorem = 2.000000000) # A. Schaefer, Jan. 92 * 5 s 510.90564532 .56357816414E-02 76.868093996 .41711786627E-01 17.405726775 .18095638922 4.7612527958 .44824150929 1.4319963980 .41233258803 1 s .13644558854 1.0000000000 1 s .51591674502E-01 1.0000000000 3 p 3.6316917145 -.29033998305E-01 .71695694366 -.16877854032 .19541932860 -.51403419628 1 p .60515465890E-01 1.0000000000 * be DZ.3P # be (8s4p) / [4s2p] {5111/31} # optimized for 3P state, i.e. 1s(2)2s(1)2p(1) # SCF energy is -14.5088073553 a.u. (virial theorem = 1.999999999) # A. Schaefer, Feb. 92 * 5 s 1371.4579386 .18456606946E-02 205.95133998 .14094309374E-01 46.845293865 .68853170397E-01 13.142248304 .23115507241 4.1212314109 .48335252602 1 s 1.3548745790 1.0000000000 1 s .20195321210 1.0000000000 1 s .71020514095E-01 1.0000000000 3 p 3.6329803342 -.29095757000E-01 .71341405760 -.16917624251 .19608927707 -.51317013882 1 p .60539942361E-01 1.0000000000 * be TZ.3P # be (10s6p) / [6s3p] {511111/411} # optimized for 3P state, i.e. 1s(2)2s(1)2p(1) # SCF energy is -14.5112355829 a.u. (virial theorem = 1.999999999) # A. Schaefer, Feb. 92 * 5 s 6501.5496299 .53599265963E-03 974.66278393 .41526281934E-02 221.81921950 .21522906503E-01 62.778162410 .86455067684E-01 20.394994369 .27244234962 1 s 7.2397167386 1.0000000000 1 s 2.7185912017 1.0000000000 1 s 1.0450776699 1.0000000000 1 s .18702658389 1.0000000000 1 s .65722806133E-01 1.0000000000 4 p 14.018558828 -.67974011741E-02 3.1647356439 -.42491136104E-01 .90157670087 -.17210557921 .30279153007 -.51791035465 1 p .11279491554 1.0000000000 1 p .42973443575E-01 1.0000000000 * be (9s)[5s] # be (9s) / [5s] {51111} # SCF energy is -14.5723034013 a.u. (virial theorem = 2.000000001) # A. Schaefer, Feb. 92 * 5 s 3019.4111414 .67110122120E-03 452.95794780 .51765766668E-02 103.08461500 .26347285310E-01 29.130138471 .99701238264E-01 9.3758511099 .27187814167 1 s 3.2509273406 1.0000000000 1 s 1.1697547954 1.0000000000 1 s .17999772708 1.0000000000 1 s .58679856180E-01 1.0000000000 * be (9s5p)[5s3p].3P # be (9s5p) / [5s3p] {51111/311} # 3P state, i.e. 1s(2)2s(1)2p(1) # SCF energy is -14.5107919159 a.u. (virial theorem = 2.000000002) # A. Schaefer, Feb. 92 * 5 s 2975.7465675 .67335520272E-03 446.41481638 .51931948633E-02 101.59407529 .26416830877E-01 28.706114933 .99791271596E-01 9.2361473906 .27088780114 1 s 3.2018432939 1.0000000000 1 s 1.1502651809 1.0000000000 1 s .18500902309 1.0000000000 1 s .65570882911E-01 1.0000000000 3 p 7.4478737864 -.13326327231E-01 1.5789694089 -.78056872803E-01 .43596981439 -.30765889159 1 p .14434377731 1.0000000000 1 p .50186317643E-01 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> Be(1S) 8s <--- # SCF energy is -14.5712358156 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 8s E(1S)=-14.571161 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 1281.3968 .19115129E-02 .35001336E-03 # 192.45201 .14581108E-01 .26510443E-02 # 43.777466 .70744992E-01 .13369314E-01 # 12.280531 .23342334 .45512955E-01 # 3.8604640 .46645068 .11455524 # 1.2886023 .35816794 .15314631 # .18032001 .17737151E-01 -.52650089 # .59086109E-01 -.57261911E-02 -.58113424 # eigenvalue -4.7316592 -.3090151 # occupation 2.0000000 2.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Be(2s^(1.25)/2p^(.75)) 8s4p <--- # SCF energy is -14.3931950772 a.u. (virial theorem = 2.000000001) # a = 4/7 b = 4/7 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 1276.9478 .19189636E-02 .36814593E-03 # 191.78189 .14632863E-01 .28068219E-02 # 43.622048 .71036752E-01 .14015120E-01 # 12.235723 .23412254 .48414845E-01 # 3.8460997 .46656680 .11846005 # 1.2809631 .35590534 .16498527 # .19619917 .20223337E-01 -.49759489 # .67298198E-01 -.52860166E-02 -.61173409 # eigenvalue -4.7863203 -.3562106 # occupation 2.0000000 .5000000 # 2p # 3.4158342 .31873206E-01 # .67863754 .18099370 # .18235764 .50299575 # .53438772E-01 .49107447 # eigenvalue -.2071824 # occupation 3 * .5000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 1S(DZ) basis=be DZ $ehtao * 1S(DZ) ehtdata (4d20.14) # SCF energy is -14.5703354622 a.u. # 1 s eigenvalue=-.47326671864802D+01 nsaos=4 .67400983898210D+00 .39728804393584D+00 .24765005598046D-01-.82464518612830D-02 2 s eigenvalue=-.30867599448989D+00 nsaos=4 -.13966864193097D+00-.17924948692448D+00 .48764101015747D+00 .62155408530967D+00 $end