[molpro-user] ERROR IN WRITE_DUMP: TOO MANY ENTRIES IN RECORD 7100.2 WHEN WRITING TRDEN/TRANSITION SET= 0

[이천우]

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. 

    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:

 

?ERROR IN WRITE_DUMP: TOO MANY ENTRIES IN RECORD    7100.2  WHEN WRITING

TRDEN/TRANSITION SET= 0

 

The input file is the following:

 

---------------------------------------------------------   4 states
input file  (at i = 7, the problem takes place) ------------------------

***, HeH 2Sig+

 

orient,noorient

rr = [1.5,1.7,1.9,2.0,2.1,2.2,2.4]

r = rr(1)

geometry={ne;he,ne,r/2;h,ne,r/2,he,theta}

theta = 180;

 

dummy,ne

 

basis={he=avtz;h=avtz;s, ne , 0.02462393, 0.01125334, 0.00585838,
0.00334597, 0.00204842, 0.00132364, 0.00089310, 0.00062431

p, ne ,0.04233528, 0.01925421, 0.00998821, 0.00568936, 0.00347568,
0.00224206

d,ne,0.06054020, 0.02744569, 0.01420440, 0.00807659

f,ne,0.07906987, 0.03576293}

 

reforb = 2140.2

refci = 6000.2

savci = 6100.2

 

r = 5   ! Reference geometry and small and will be set larger value such as
20 at later time

 

hf

{multi;occ,10,4,4,1;wf,3,1,1;state,4

orbital,reforb

noextra}

 

{ci,nocheck;occ,10,4,4,1;wf,3,1,1;state,4

orbital,reforb,ignore_error

save,refci

option,nstati=6;

maxiter,50,200}

 

do i = 1,#rr

           data,truncate,savci+1

           r = rr(i)

           {multi;occ,10,4,4,1;wf,3,1,1;state,4

           start,reforb;orbital,3140.2;diab,reforb;noextra}

           me1(i) = energy(1)

           me2(i) = energy(2)

           me3(i) = energy(3)          

           me4(i) = energy(4)

 
{ci;wf,3,1,1;state,4;orbital,diabatic,ignore_error;save,savci;maxiter,50,200
}

           e1(i) = energy(1)

           e2(i) = energy(2)

           e3(i) = energy(3)

           e4(i) = energy(4)

           {ci;trans,savci,savci

           dm,7000.2}

           {ci;trans,savci,refci

           dm,7100.2}

           {ddr

           orbital,3140.2,2140.2

           density,7000.2,7100.2

           energy,e1(i),e2(i),e3(i),e4(i)

           mixing,1.1,2.1,3.1,4.1}

           h11(i) = hdia(1)

           h21(i) = hdia(2)

           h22(i) = hdia(3)

           h31(i) = hdia(4)

           h32(i) = hdia(5)

           h33(i) = hdia(6)

           h41(i) = hdia(7)

           h42(i) = hdia(8)

           h43(i) = hdia(9)

           h44(i) = hdia(10)

enddo

 

{table,rr,me1,me2,me3,me4,e1,e2,e3,e4,h11,h22,h33,h44

save,dia_heh_2sp_10441_4s_t_ci.tab}

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