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

[Andy May]

Chun-Woo Lee,

As I wrote to you here:

http://www.molpro.net/pipermail/molpro-user/2013-April/005310.html

I will be building new binary versions soon. Also, as I mention to you here:

http://www.molpro.net/pipermail/molpro-user/2013-April/005312.html

you do have access to the source code according to our records since you 
recently bought a new license including source code.

Best wishes,

Andy

On 04/04/13 09:20, 이천우 wrote:
> 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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