<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1474877070458_44450" tabindex="0" role="presentation"> <div id="yui_3_16_0_ym19_1_1474877070458_44451" tabindex="0"><div id="yui_3_16_0_ym19_1_1474877070458_44452"><div id="yui_3_16_0_ym19_1_1474877070458_44453"><div id="yui_3_16_0_ym19_1_1474877070458_44454"><div id="yui_3_16_0_ym19_1_1474877070458_44455" style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"><div id="yui_3_16_0_ym19_1_1474877070458_44456"><b id="yui_3_16_0_ym19_1_1474877070458_44457">Good morning Dear sir. I am a new molpro 2009 user.</b></div><div id="yui_3_16_0_ym19_1_1474877070458_44458" dir="ltr"><b id="yui_3_16_0_ym19_1_1474877070458_44459">I am trying to compute the PES for collision AlCl-He using the ccsd(t)-f12 with my own basis. <br id="yui_3_16_0_ym19_1_1474877070458_44460"></b></div><div id="yui_3_16_0_ym19_1_1474877070458_44461" dir="ltr"><b id="yui_3_16_0_ym19_1_1474877070458_44462">But I have a little problem with my input.</b></div><div id="yui_3_16_0_ym19_1_1474877070458_44463" dir="ltr"><b id="yui_3_16_0_ym19_1_1474877070458_44464">This is what I submited</b></div><div id="yui_3_16_0_ym19_1_1474877070458_44465" dir="ltr"><br id="yui_3_16_0_ym19_1_1474877070458_44466"></div><div id="yui_3_16_0_ym19_1_1474877070458_44467" dir="ltr">***,potentiel d'interaction AlCl avec He<br id="yui_3_16_0_ym19_1_1474877070458_44468">memory,140.0,m;<br id="yui_3_16_0_ym19_1_1474877070458_44469">GPRINT,orbitals,civector,basis<br id="yui_3_16_0_ym19_1_1474877070458_44470">!basis={<br id="yui_3_16_0_ym19_1_1474877070458_44471">!<br id="yui_3_16_0_ym19_1_1474877070458_44472">!SODIUM<br id="yui_3_16_0_ym19_1_1474877070458_44473">!<br id="yui_3_16_0_ym19_1_1474877070458_44474">!s,Na,0.9,0.6,0.1;<br id="yui_3_16_0_ym19_1_1474877070458_44475">!p,Na,0.9,0.6,0.1;<br id="yui_3_16_0_ym19_1_1474877070458_44476">!d,Na,0.6,0.2;<br id="yui_3_16_0_ym19_1_1474877070458_44477">!f,Na,0.3;<br id="yui_3_16_0_ym19_1_1474877070458_44478">!}<br id="yui_3_16_0_ym19_1_1474877070458_44479"><br id="yui_3_16_0_ym19_1_1474877070458_44480">explicit,df_basis_exch=vtz,df_basis=avtz,ri_basis=vtz,thrcabs=1.d-10,thrcabs_rel=1.d-10<br id="yui_3_16_0_ym19_1_1474877070458_44481"> local,cpldel=1,domsel=1<br id="yui_3_16_0_ym19_1_1474877070458_44482"> <br id="yui_3_16_0_ym19_1_1474877070458_44483"> explicit,ansatz=3C(D),singles=1<br id="yui_3_16_0_ym19_1_1474877070458_44484"><br id="yui_3_16_0_ym19_1_1474877070458_44485"><br id="yui_3_16_0_ym19_1_1474877070458_44486">basis={<br id="yui_3_16_0_ym19_1_1474877070458_44487">! HELIUM (7s,2p) -> [4s,2p]<br id="yui_3_16_0_ym19_1_1474877070458_44488">! HELIUM (7s,2p) -> [4s,2p]<br id="yui_3_16_0_ym19_1_1474877070458_44489">s, HE , 234.0000000, 35.1600000, 7.9890000, 2.2120000, 0.6669000, 0.2089000, 0.0513800<br id="yui_3_16_0_ym19_1_1474877070458_44490">c, 1.4, 0.0025870, 0.0195330, 0.0909980, 0.2720500<br id="yui_3_16_0_ym19_1_1474877070458_44491">c, 5.5, 1<br id="yui_3_16_0_ym19_1_1474877070458_44492">c, 6.6, 1<br id="yui_3_16_0_ym19_1_1474877070458_44493">c, 7.7, 1<br id="yui_3_16_0_ym19_1_1474877070458_44494">p, HE , 0.9781000, 0.3590000<br id="yui_3_16_0_ym19_1_1474877070458_44495">c, 1.1, 1<br id="yui_3_16_0_ym19_1_1474877070458_44496">c, 2.2, 1<br id="yui_3_16_0_ym19_1_1474877070458_44497">! ALUMINUM (16s,12p,3d) -> [6s,6p,3d]<br id="yui_3_16_0_ym19_1_1474877070458_44498">! ALUMINUM (16s,12p,3d) -> [6s,6p,3d]<br id="yui_3_16_0_ym19_1_1474877070458_44499">s,
AL , 205500.0000000, 30780.0000000, 7006.0000000, 1985.0000000,
649.1000000, 235.0000000, 91.6200000, 37.6700000, 15.9100000, 5.8500000,
2.5420000, 1.0570000, 0.1455000, 0.2931000, 0.0565000, 0.0221000<br id="yui_3_16_0_ym19_1_1474877070458_44500">c,
1.13, 0.0000679, 0.0005271, 0.0027620, 0.0114728, 0.0398188, 0.1150400,
0.2608870, 0.3963860, 0.2845970, 0.0444583, -0.0048984, 0.0026125,
0.0007221<br id="yui_3_16_0_ym19_1_1474877070458_44501">c,
1.13, -0.0000176, -0.0001372, -0.0007189, -0.0030115, -0.0106014,
-0.0321345, -0.0803156, -0.1567940, -0.1683760, 0.1268790, 0.5614940,
0.4366130, -0.0114563<br id="yui_3_16_0_ym19_1_1474877070458_44502">c,
1.13, 0.0000041, 0.0000317, 0.0001661, 0.0006950, 0.0024551, 0.0074460,
0.0188253, 0.0372772, 0.0419496, -0.0354375, -0.1751320, -0.2762030,
0.6528090<br id="yui_3_16_0_ym19_1_1474877070458_44503">c, 14.14, 1<br id="yui_3_16_0_ym19_1_1474877070458_44504">c, 15.15, 1<br id="yui_3_16_0_ym19_1_1474877070458_44505">c, 16.16, 1<br id="yui_3_16_0_ym19_1_1474877070458_44506">p,
AL , 444.4000000, 105.1000000, 33.4700000, 12.3300000, 4.8690000,
1.9610000, 0.7834000, 0.1888000, 0.0555700, 0.0146000, 3.1681000,
0.3431000<br id="yui_3_16_0_ym19_1_1474877070458_44507">c, 1.8, 0.0016279, 0.0130687, 0.0612341, 0.1878700, 0.3604520, 0.4084540, 0.1886400, 0.0097651<br id="yui_3_16_0_ym19_1_1474877070458_44508">c, 1.8, -0.0002863, -0.0024231, -0.0108658, -0.0364307, -0.0641074, -0.0972239, 0.0147437, 0.5034480<br id="yui_3_16_0_ym19_1_1474877070458_44509">c, 9.9, 1<br id="yui_3_16_0_ym19_1_1474877070458_44510">c, 10.10, 1<br id="yui_3_16_0_ym19_1_1474877070458_44511">c, 11.11, 1<br id="yui_3_16_0_ym19_1_1474877070458_44512">c, 12.12, 1<br id="yui_3_16_0_ym19_1_1474877070458_44513">d, AL , 2.0108000, 0.4092000, 0.1363000<br id="yui_3_16_0_ym19_1_1474877070458_44514">c, 1.1, 1<br id="yui_3_16_0_ym19_1_1474877070458_44515">c, 2.2, 1<br id="yui_3_16_0_ym19_1_1474877070458_44516">c, 3.3, 1<br id="yui_3_16_0_ym19_1_1474877070458_44517">! CHLORINE (16s,12p,3d) -> [6s,6p,3d]<br id="yui_3_16_0_ym19_1_1474877070458_44518">! CHLORINE (16s,12p,3d) -> [6s,6p,3d]<br id="yui_3_16_0_ym19_1_1474877070458_44519">s,
CL , 456100.0000000, 68330.0000000, 15550.0000000, 4405.0000000,
1439.0000000, 520.4000000, 203.1000000, 83.9600000, 36.2000000,
15.8300000, 6.3340000, 2.6940000, 0.4313000, 0.9768000, 0.1625000,
0.0591000<br id="yui_3_16_0_ym19_1_1474877070458_44520">c,
1.13, 0.0000493, 0.0003830, 0.0020085, 0.0083856, 0.0294703, 0.0878325,
0.2114730, 0.3653640, 0.3408840, 0.1021330, 0.0031168, 0.0010575,
0.0001561<br id="yui_3_16_0_ym19_1_1474877070458_44521">c,
1.13, -0.0000138, -0.0001073, -0.0005651, -0.0023614, -0.0084589,
-0.0259638, -0.0686362, -0.1418740, -0.1993190, -0.0195662, 0.4997410,
0.5637360, -0.0083509<br id="yui_3_16_0_ym19_1_1474877070458_44522">c,
1.13, 0.0000042, 0.0000324, 0.0001711, 0.0007142, 0.0025671, 0.0078855,
0.0210867, 0.0442264, 0.0651670, 0.0060301, -0.2064950, -0.4058710,
0.7256610<br id="yui_3_16_0_ym19_1_1474877070458_44523">c, 14.14, 1<br id="yui_3_16_0_ym19_1_1474877070458_44524">c, 15.15, 1<br id="yui_3_16_0_ym19_1_1474877070458_44525">c, 16.16, 1<br id="yui_3_16_0_ym19_1_1474877070458_44526">p,
CL , 663.3000000, 156.8000000, 49.9800000, 18.4200000, 7.2400000,
2.9220000, 1.0220000, 0.3818000, 0.1301000, 0.0419000, 4.8105000,
0.8030000<br id="yui_3_16_0_ym19_1_1474877070458_44527">c, 1.8, 0.0024045, 0.0192148, 0.0885097, 0.2560200, 0.4369270, 0.3503340, 0.0585495, -0.0045842<br id="yui_3_16_0_ym19_1_1474877070458_44528">c, 1.8, -0.0006521, -0.0051944, -0.0246938, -0.0728167, -0.1340300, -0.0947742, 0.2622890, 0.5646670<br id="yui_3_16_0_ym19_1_1474877070458_44529">c, 9.9, 1<br id="yui_3_16_0_ym19_1_1474877070458_44530">c, 10.10, 1<br id="yui_3_16_0_ym19_1_1474877070458_44531">c, 11.11, 1<br id="yui_3_16_0_ym19_1_1474877070458_44532">c, 12.12, 1<br id="yui_3_16_0_ym19_1_1474877070458_44533">d, CL , 6.2142000, 0.9921000, 0.3064000<br id="yui_3_16_0_ym19_1_1474877070458_44534">c, 1.1, 1<br id="yui_3_16_0_ym19_1_1474877070458_44535">c, 2.2, 1<br id="yui_3_16_0_ym19_1_1474877070458_44536">c, 3.3, 1<br id="yui_3_16_0_ym19_1_1474877070458_44537">!<br id="yui_3_16_0_ym19_1_1474877070458_44538">!Na<br id="yui_3_16_0_ym19_1_1474877070458_44539">s,Na,0.9,0.6,0.1;<br id="yui_3_16_0_ym19_1_1474877070458_44540">p,Na,0.9,0.6,0.1;<br id="yui_3_16_0_ym19_1_1474877070458_44541">d,Na,0.6,0.2;<br id="yui_3_16_0_ym19_1_1474877070458_44542">f,Na,0.3;<br id="yui_3_16_0_ym19_1_1474877070458_44543">}<br id="yui_3_16_0_ym19_1_1474877070458_44544">!END<br id="yui_3_16_0_ym19_1_1474877070458_44545"><br id="yui_3_16_0_ym19_1_1474877070458_44546">ralcl=4.02678 Bohr<br id="yui_3_16_0_ym19_1_1474877070458_44547">mcl=35.4527<br id="yui_3_16_0_ym19_1_1474877070458_44548">mal=26.98153<br id="yui_3_16_0_ym19_1_1474877070458_44549">rcmal=mcl*ralcl/(mal+mcl)<br id="yui_3_16_0_ym19_1_1474877070458_44550">rcmcl=ralcl-rcmal<br id="yui_3_16_0_ym19_1_1474877070458_44551">ii=0<br id="yui_3_16_0_ym19_1_1474877070458_44552">tet= [30 90 180] Degree<br id="yui_3_16_0_ym19_1_1474877070458_44553">do j=1,#tet<br id="yui_3_16_0_ym19_1_1474877070458_44554">rcmhe= [5.0 6.0 10.0] Bohr<br id="yui_3_16_0_ym19_1_1474877070458_44555">do i=1,#rcmhe<br id="yui_3_16_0_ym19_1_1474877070458_44556">ii=ii+1<br id="yui_3_16_0_ym19_1_1474877070458_44557">xhe=rcmhe(i)*cos(tet(j))<br id="yui_3_16_0_ym19_1_1474877070458_44558">yhe=rcmhe(i)*sin(tet(j))<br id="yui_3_16_0_ym19_1_1474877070458_44559">xNa=xhe/2<br id="yui_3_16_0_ym19_1_1474877070458_44560">yNa=yhe/2<br id="yui_3_16_0_ym19_1_1474877070458_44561"><br id="yui_3_16_0_ym19_1_1474877070458_44562"> geometry={q1;<br id="yui_3_16_0_ym19_1_1474877070458_44563"> A,Al,-rcmal,0.0,0.0;<br id="yui_3_16_0_ym19_1_1474877070458_44564"> A,Cl,rcmcl,0.0,0.0;<br id="yui_3_16_0_ym19_1_1474877070458_44565"> A,He,xhe,yhe,0.0;<br id="yui_3_16_0_ym19_1_1474877070458_44566"> A,Na,xNa,yNa,0.0}<br id="yui_3_16_0_ym19_1_1474877070458_44567"> <br id="yui_3_16_0_ym19_1_1474877070458_44568">teta(ii)=tet(j)<br id="yui_3_16_0_ym19_1_1474877070458_44569">r(ii)=rcmhe(i)<br id="yui_3_16_0_ym19_1_1474877070458_44570">!-;<br id="yui_3_16_0_ym19_1_1474877070458_44571">dummy,Na<br id="yui_3_16_0_ym19_1_1474877070458_44572">{rhf-scf;wf,32,1,0;orbital,2100.2;}<br id="yui_3_16_0_ym19_1_1474877070458_44573">ccsd(t)-f12,;wf,32,1,0;maxit,80;<br id="yui_3_16_0_ym19_1_1474877070458_44574">eccsdtmolat(ii)=energy<br id="yui_3_16_0_ym19_1_1474877070458_44575"><br id="yui_3_16_0_ym19_1_1474877070458_44576">dummy,He,Na<br id="yui_3_16_0_ym19_1_1474877070458_44577">teta(ii)=tet(j)<br id="yui_3_16_0_ym19_1_1474877070458_44578">r(ii)=rcmhe(i)<br id="yui_3_16_0_ym19_1_1474877070458_44579">{rhf-scf;wf,30,1,0;orbital,2101.2;}<br id="yui_3_16_0_ym19_1_1474877070458_44580">ccsd(t)-f12;wf,30,1,0;maxit,80;<br id="yui_3_16_0_ym19_1_1474877070458_44581">eccsdtmol(ii)=energy<br id="yui_3_16_0_ym19_1_1474877070458_44582"><br id="yui_3_16_0_ym19_1_1474877070458_44583">dummy,Al,Cl,Na<br id="yui_3_16_0_ym19_1_1474877070458_44584">teta(ii)=tet(j)<br id="yui_3_16_0_ym19_1_1474877070458_44585">r(ii)=rcmhe(i)<br id="yui_3_16_0_ym19_1_1474877070458_44586">{rhf-scf;wf,2,1,0;orbital,2102.2;}<br id="yui_3_16_0_ym19_1_1474877070458_44587">ccsd(t)-f12;wf,2,1,0;maxit,80;<br id="yui_3_16_0_ym19_1_1474877070458_44588">eccsdtat(ii)=energy<br id="yui_3_16_0_ym19_1_1474877070458_44589"><br id="yui_3_16_0_ym19_1_1474877070458_44590">pot(ii)=(eccsdtmolat(ii)-eccsdtmol(ii)-eccsdtat(ii))*tocm<br id="yui_3_16_0_ym19_1_1474877070458_44591">!-;<br id="yui_3_16_0_ym19_1_1474877070458_44592"><br id="yui_3_16_0_ym19_1_1474877070458_44593">table,teta,r,eccsdtmolat,eccsdtmol,eccsdtat,pot<br id="yui_3_16_0_ym19_1_1474877070458_44594">enddo;<br id="yui_3_16_0_ym19_1_1474877070458_44595">enddo;<br id="yui_3_16_0_ym19_1_1474877070458_44596">table,teta,r,eccsdtmolat,eccsdtmol,eccsdtat,pot<br id="yui_3_16_0_ym19_1_1474877070458_44597">save,alclhe-avdz-casscf.tab<br id="yui_3_16_0_ym19_1_1474877070458_44598">!---;</div><div id="yui_3_16_0_ym19_1_1474877070458_44599" dir="ltr"><br id="yui_3_16_0_ym19_1_1474877070458_44600"></div><div id="yui_3_16_0_ym19_1_1474877070458_44601" dir="ltr"><br id="yui_3_16_0_ym19_1_1474877070458_44602"></div><div id="yui_3_16_0_ym19_1_1474877070458_44603" dir="ltr"><b id="yui_3_16_0_ym19_1_1474877070458_44604">But the calculation abort and show me this massage</b> <br id="yui_3_16_0_ym19_1_1474877070458_44605"></div><div id="yui_3_16_0_ym19_1_1474877070458_44606" dir="ltr"><br id="yui_3_16_0_ym19_1_1474877070458_44607"></div><div id="yui_3_16_0_ym19_1_1474877070458_44608" dir="ltr"><br id="yui_3_16_0_ym19_1_1474877070458_44609"></div><div id="yui_3_16_0_ym19_1_1474877070458_44610" dir="ltr">1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992<br id="yui_3_16_0_ym19_1_1474877070458_44611"><br id="yui_3_16_0_ym19_1_1474877070458_44612"> CCSD-F12 implementation by H.-J. Werner, 2007<br id="yui_3_16_0_ym19_1_1474877070458_44613"><br id="yui_3_16_0_ym19_1_1474877070458_44614"> Density fitting integral evaluation by F. R. Manby, 2003,2007<br id="yui_3_16_0_ym19_1_1474877070458_44615"><br id="yui_3_16_0_ym19_1_1474877070458_44616"> <br id="yui_3_16_0_ym19_1_1474877070458_44617"> Atom=AL basis=cc-pVTZ-JKFIT lmin=0 lmax=4<br id="yui_3_16_0_ym19_1_1474877070458_44618"> Atom=CL basis=cc-pVTZ-JKFIT lmin=0 lmax=4<br id="yui_3_16_0_ym19_1_1474877070458_44619"> Cannot find default basis VTZ for atom He<br id="yui_3_16_0_ym19_1_1474877070458_44620"> Type=FIT<br id="yui_3_16_0_ym19_1_1474877070458_44621"> Context=JKFIT<br id="yui_3_16_0_ym19_1_1474877070458_44622"><br id="yui_3_16_0_ym19_1_1474877070458_44623"> Please specify a default basis or define basis sets for all atoms!</div><div id="yui_3_16_0_ym19_1_1474877070458_44624" dir="ltr"><br id="yui_3_16_0_ym19_1_1474877070458_44625"></div><div id="yui_3_16_0_ym19_1_1474877070458_44626" dir="ltr"><b id="yui_3_16_0_ym19_1_1474877070458_44627">Please sir I would like to know how I can prepare the input file for this fact.</b></div><div id="yui_3_16_0_ym19_1_1474877070458_44628" dir="ltr"><b id="yui_3_16_0_ym19_1_1474877070458_44629"><br id="yui_3_16_0_ym19_1_1474877070458_44630">Cordially.<br id="yui_3_16_0_ym19_1_1474877070458_44631"></b></div></div></div></div></div></div><div dir="ltr"> </div></div></div></body></html>