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</o:shapelayout></xml><![endif]--></head><body lang=KO link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span lang=EN-US>Dear molpro user, The error message in the title of this mail is the same kind of error reported by Dr. Satrajit Adhikari at Thu Sep 27 09:51:48 BST 2012. At that time, professor Werner said that the problem can be fixed with citrdm.f and already included in the highly build of 2012.1. <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> I am using the latest version 2012.1 and am only entitled to use the binaries. Similar to Dr. Satrajit Adhikari, I am calculating the non - adiabatic coupling term (NACT) by the DDR method among the electronic states and such calculation began to produce the following error when more than 11 R points for 3 states, 6 R points for 4 states, 4 R points for 5 states calculations:<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>?ERROR IN WRITE_DUMP: TOO MANY ENTRIES IN RECORD 7100.2 WHEN WRITING<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>TRDEN/TRANSITION SET= 0<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>The input file is the following:<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>--------------------------------------------------------- 4 states input file (at i = 7, the problem takes place) ------------------------<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>***, HeH 2Sig+<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>orient,noorient<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>rr = [1.5,1.7,1.9,2.0,2.1,2.2,2.4]<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>r = rr(1)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>geometry={ne;he,ne,r/2;h,ne,r/2,he,theta}<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>theta = 180;<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>dummy,ne<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>basis={he=avtz;h=avtz;s, ne , 0.02462393, 0.01125334, 0.00585838, 0.00334597, 0.00204842, 0.00132364, 0.00089310, 0.00062431<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>p, ne ,0.04233528, 0.01925421, 0.00998821, 0.00568936, 0.00347568, 0.00224206<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>d,ne,0.06054020, 0.02744569, 0.01420440, 0.00807659<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>f,ne,0.07906987, 0.03576293}<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>reforb = 2140.2<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>refci = 6000.2<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>savci = 6100.2<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>r = 5 ! Reference geometry and small and will be set larger value such as 20 at later time<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>hf<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>{multi;occ,10,4,4,1;wf,3,1,1;state,4<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>orbital,reforb<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>noextra}<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>{ci,nocheck;occ,10,4,4,1;wf,3,1,1;state,4<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>orbital,reforb,ignore_error<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>save,refci<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>option,nstati=6;<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>maxiter,50,200}<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>do i = 1,#rr<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> data,truncate,savci+1<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> r = rr(i)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> {multi;occ,10,4,4,1;wf,3,1,1;state,4<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> start,reforb;orbital,3140.2;diab,reforb;noextra}<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> me1(i) = energy(1)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> me2(i) = energy(2)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> me3(i) = energy(3) <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> me4(i) = energy(4)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> {ci;wf,3,1,1;state,4;orbital,diabatic,ignore_error;save,savci;maxiter,50,200}<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> e1(i) = energy(1)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> e2(i) = energy(2)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> e3(i) = energy(3)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> e4(i) = energy(4)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> {ci;trans,savci,savci<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> dm,7000.2}<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> {ci;trans,savci,refci<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> dm,7100.2}<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> {ddr<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> orbital,3140.2,2140.2<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> density,7000.2,7100.2<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> energy,e1(i),e2(i),e3(i),e4(i)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> mixing,1.1,2.1,3.1,4.1}<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> h11(i) = hdia(1)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> h21(i) = hdia(2)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> h22(i) = hdia(3)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> h31(i) = hdia(4)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> h32(i) = hdia(5)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> h33(i) = hdia(6)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> h41(i) = hdia(7)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> h42(i) = hdia(8)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> h43(i) = hdia(9)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> h44(i) = hdia(10)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>enddo<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>{table,rr,me1,me2,me3,me4,e1,e2,e3,e4,h11,h22,h33,h44<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>save,dia_heh_2sp_10441_4s_t_ci.tab}<o:p></o:p></span></p></div></body></html>