# RCS ##################################################################### # $Id: v,v 1.3 1992/08/27 16:30:53 ansgar Exp $ # $Log: v,v $ # Revision 1.3 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.2 1992/08/14 13:00:06 chris # basissets SVP, SVDP, DZP, DZDP # # Revision 1.1 1992/04/28 11:07:05 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR VANADIN # (fully optimized) # ############################################################################### # HF limit : E(4F) = -942.88433 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for V(4F) in symmetry Oh: # a = 1 b = 2 ############################################################################### # * v SV # v (14s8p5d) / [5s2p2d] {63311/53/41} # SCF energy is -942.7457186340 a.u. (virial theorem = 2.000000001) # optimized for atomic ground state V(4F) # calculation performed in Oh-symmetry with 3d-occupation t2g**3; # H.Horn, Feb. 1992 * 6 s 47160.376060 .14498688908E-02 7081.4110871 .11106435251E-01 1611.1621223 .55005423585E-01 454.72940551 .19060252591 147.71321208 .38435022957 50.699538950 .29095546792 3 s 98.262492669 -.10942337856 11.294293099 .64539490399 4.5853360105 .47117880777 3 s 7.6359689588 -.22454949054 1.2539836689 .72594852764 .53271935387 .45560582748 1 s .72246239566E-01 1.0000000000 1 s .27358087448E-01 1.0000000000 5 p 580.55044988 .97315110917E-02 136.52341127 .71531241137E-01 42.983958820 .27197688414 15.282798763 .52618988893 5.6202495154 .34452533498 3 p 2.7485386415 .34040396496 1.0618550073 .57983996120 .40235518645 .23911643083 4 d 27.358434017 .26641927050E-01 7.4540604253 .13995311726 2.4633917847 .35751066639 .82480925277 .48488354148 1 d .25257904742 .32332844995 * v SVP * -> v SV -> v P * v SVDP * -> v SV -> v DP * v P # additional p-GTO, steeper one of DP # Ref.: Wachters, JCP, 52 (1970), 1033 * 1 p .111248 1.000000 * v DP # two additional p-GTOs # Ref.: Wachters, JCP, 52 (1970), 1033 * 1 p .111248 1.000000 1 p .036378 1.000000 * v SV.valence # v (14s8p5d) / [5s2p2d] {63311/53/41} # SCF energy is -942.3418159028 a.u. (virial theorem = 1.999999995) # optimized for atomic averaged state V(4 VALENCE) # H.Horn, Feb. 1992 * 6 s 47181.092506 .14409655082E-02 7084.5167821 .11038324009E-01 1611.8691974 .54669819520E-01 454.93064779 .18945775956 147.78173999 .38214282784 50.720640309 .28950281076 3 s 98.242018330 -.10884261233 11.298631629 .64130442706 4.5936372487 .46911695089 3 s 7.6370921365 -.22416197936 1.2599595619 .72639587786 .53952234898 .44715786904 1 s .76999435279E-01 1.0000000000 1 s .29129671431E-01 1.0000000000 5 p 581.67759421 .96527536230E-02 136.79181976 .70976104778E-01 43.071077634 .27007626364 15.315964971 .52340746492 5.6360698329 .34372697805 3 p 2.7531183150 .34092709638 1.0678197262 .57745329683 .40527022582 .23140905244 4 d 24.623952563 .29692055218E-01 6.6360606946 .15147163512 2.1582172310 .36624921954 .69804042924 .47771264286 1 d .19906540085 .33404546119 * v DZ # v (14s9p5d) / [8s5p3d] {62111111/33111/311} # SCF energy is -942.8517631586 a.u. (virial theorem = 2.000000000) # optimized for atomic ground state V(4F) # calculation performed in Oh-symmetry with 3d-occupation t2g**3; # H.Horn, Feb. 1992 * 6 s 271348.15944 .21967094878E-03 40672.005078 .17038606460E-02 9257.0761385 .88713720876E-02 2622.7328773 .36154324518E-01 858.59480185 .11780890759 314.19418650 .28802536159 2 s 124.47862127 .42757917273 50.469399309 .32144231329 1 s 12.513846911 1.0000000000 1 s 5.3447758082 1.0000000000 1 s 1.5755631295 1.0000000000 1 s .63069033066 1.0000000000 1 s .87954441572E-01 1.0000000000 1 s .34296919737E-01 1.0000000000 3 p 1450.0319327 -.19517397096E-02 343.75049884 -.15922014237E-01 110.82521708 -.75385260252E-01 3 p 41.822464546 -.23665641316 17.088073710 -.43346919871 7.2613218939 -.37433001350 1 p 2.9458145262 1.0000000000 1 p 1.1650209680 1.0000000000 1 p .43399378389 1.0000000000 3 d 27.360335864 .26644270033E-01 7.4542765527 .13999436471 2.4632270217 .35761186435 1 d .82499542440 1.0000000000 1 d .25262970572 1.0000000000 * v DZP * -> v DZ -> v P * v DZDP * -> v DZ -> v DP * ############################################################################### # atomic SCF calculation of ---> V(4F) 14s9p5d <--- # SCF energy is -942.8645973567 a.u. (virial theorem = 1.999999999) # calculation performed in Oh-symmetry with 3d-occupation t2g**2; # derived from wachters 14s9p5d by reoptimization # a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034 # original basis set : uncontracted E(3F)=-942.8619682 a.u. (virial=1.99996496) # contracted [ 8s5p3d ] E(3F)=-942.8375337 # H.Horn, Feb. 1991 ############################################################################### # exponents coefficients # 1s 2s 3s # 257631.70189 .21521508288E-03 .64311577508E-04 .23219298970E-04 # 38617.929399 .16700993855E-02 .49518078612E-03 .17956733380E-03 # 8789.6674038 .86763988146E-02 .26201326004E-02 .94480440180E-03 # 2489.1633132 .35340491177E-01 .10655463068E-01 .38817501330E-02 # 811.77556040 .11490960757 .37175500241E-01 .13465180089E-01 # 292.76941736 .28159950098 .99032637944E-01 .36906794128E-01 # 113.99113573 .42222464961 .20741624822 .78151662617E-01 # 46.509586400 .26452110707 .16161366803 .68688170806E-01 # 13.884611272 .25737985503E-01 -.48116770041 -.26335951128 # 5.7343495106 -.55163949709E-02 -.63161379720 -.50804688791 # 1.5305517004 .18457481704E-02 -.64263634913E-01 .58239541304 # .62782994112 -.89363797078E-03 .13291111815E-01 .65773315429 # .88509516786E-01 .22650328215E-03 -.30417313356E-02 .25918471808E-01 # .34548711905E-01 -.11131349497E-03 .14683233696E-02 -.95546113492E-02 # eigenvalue -201.4987403 -23.8706785 -3.1793795 # occupation 2.0000000 2.0000000 2.0000000 # 4s # .52560169612E-05 # .40754905172E-04 # .21363020917E-03 # .88245552289E-03 # .30424359346E-02 # .84302118748E-02 # .17688638627E-01 # .16154097359E-01 # -.64000058395E-01 # -.12548829011 # .17401171703 # .34860188086 # -.61976076798 # -.52077713373 # eigenvalue -.2293827 # occupation 2.0000000 # 2p 3p # 1498.3579764 -.18991525983E-02 .66663179142E-03 # 354.92710578 -.15581906947E-01 .54640786803E-02 # 113.94269431 -.74871167842E-01 .27102306320E-01 # 42.539587219 -.23116141216 .86217638660E-01 # 17.157252596 -.42634433042 .17267798129 # 7.2093126932 -.37092346617 .13092678733 # 2.7989955589 -.77005537655E-01 -.28689669186 # 1.1308574679 .39305911757E-02 -.59672246690 # .42544373040 -.16762340226E-02 -.27685062777 # eigenvalue -20.0188512 -2.0157673 # occupation 3 * 2.0000000 3 * 2.0000000 # 3d # 27.363156834 -.26635587126E-01 # 7.4539869406 -.13998756876 # 2.4629074181 -.35760965975 # .82483700704 -.48486779201 # .25254248622 -.32320464379 # eigenvalue -.5050535 # occupation 5 * 1.0000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 4F(DZ) basis=v DZ $ehtao * 4F(DZ) ehtdata (4d20.14) # SCF energy is -942.8517631586 a.u. # 1 s eigenvalue=-.20149843763423D+03 nsaos=8 -.38033599909826D+00-.68904989441110D+00-.33293460655073D-01 .11401095898545D-01 -.41329269654881D-02 .18122362667381D-02-.46024577615840D-03 .22656588789893D-03 2 s eigenvalue=-.23867228240440D+02 nsaos=8 .12294512781088D+00 .35533191955967D+00-.54675606628272D+00-.55481832879595D+00 -.53392505631678D-01 .86280244859351D-02-.20561008673534D-02 .99342254790855D-03 3 s eigenvalue=-.31785445885957D+01 nsaos=8 -.44793785228299D-01-.13864735131322D+00 .30302117170825D+00 .47561737287879D+00 -.58826970024582D+00-.66947418320858D+00-.25681226892400D-01 .94719829687174D-02 4 s eigenvalue=-.22932792514940D+00 nsaos=8 -.10158439277288D-01-.31775812800976D-01 .73469989647704D-01 .11801951930143D+00 -.17438860385572D+00-.35230531582969D+00 .62590333469033D+00 .51431879774662D+00 1 p eigenvalue=-.20019592751106D+02 nsaos=5 -.90091759686170D-01-.91565534136533D+00 .80699062535080D-01-.18254982805177D-02 .12529094300964D-02 2 p eigenvalue=-.20157586107128D+01 nsaos=5 .31782480364292D-01 .35559463270932D+00 .27159182290504D+00 .60582323113717D+00 .28934624277595D+00 1 d eigenvalue=-.50522452423977D+00 nsaos=3 -.46297519656216D+00-.48484338277615D+00-.32318345590583D+00 $end