[molpro-user] Too many entries in record 3101.2

[Ioannis Kerkines]

Dear all,

I am trying to perform an MRCI calculation (D2h point group) with 9 
states using the following input:


ci;
orbital,2143,2;
core,1,0,0,0,1,0,0,0;
wf,14,5,2;
ref,8;
state,9;
natorb,3101.2,print=5;
pop;density,3101.2,,STATE=1.5;individual;
pop;density,3101.2,,STATE=2.5;individual;
pop;density,3101.2,,STATE=3.5;individual;
pop;density,3101.2,,STATE=4.5;individual;
pop;density,3101.2,,STATE=5.5;individual;
pop;density,3101.2,,STATE=6.5;individual;
pop;density,3101.2,,STATE=7.5;individual;
pop;density,3101.2,,STATE=8.5;individual;
pop;density,3101.2,,STATE=9.5;individual;


After the calculation converges, I get 9 sets of natural orbitals in 
record 3101.2 and then the transition density matrices are automatically 
computed. Apparently, I reach a program limitation since after "set32" I 
get the following error:


  Natural orbitals saved on record    3101.2 (orbital set 9)

  Transition density matrix for states <2.5||1.5> saved on      3101.2 
(density set10)

  Transition density matrix for states <3.5||1.5> saved on      3101.2 
(density set11)

  Transition density matrix for states <3.5||2.5> saved on      3101.2 
(density set12)

  Transition density matrix for states <4.5||1.5> saved on      3101.2 
(density set13)

  Transition density matrix for states <4.5||2.5> saved on      3101.2 
(density set14)

  Transition density matrix for states <4.5||3.5> saved on      3101.2 
(density set15)

  Transition density matrix for states <5.5||1.5> saved on      3101.2 
(density set16)

  Transition density matrix for states <5.5||2.5> saved on      3101.2 
(density set17)

  Transition density matrix for states <5.5||3.5> saved on      3101.2 
(density set18)

  Transition density matrix for states <5.5||4.5> saved on      3101.2 
(density set19)

  Transition density matrix for states <6.5||1.5> saved on      3101.2 
(density set20)

  Transition density matrix for states <6.5||2.5> saved on      3101.2 
(density set21)

  Transition density matrix for states <6.5||3.5> saved on      3101.2 
(density set22)

  Transition density matrix for states <6.5||4.5> saved on      3101.2 
(density set23)

  Transition density matrix for states <6.5||5.5> saved on      3101.2 
(density set24)

  Transition density matrix for states <7.5||1.5> saved on      3101.2 
(density set25)

  Transition density matrix for states <7.5||2.5> saved on      3101.2 
(density set26)

  Transition density matrix for states <7.5||3.5> saved on      3101.2 
(density set27)

  Transition density matrix for states <7.5||4.5> saved on      3101.2 
(density set28)

  Transition density matrix for states <7.5||5.5> saved on      3101.2 
(density set29)

  Transition density matrix for states <7.5||6.5> saved on      3101.2 
(density set30)

  Transition density matrix for states <8.5||1.5> saved on      3101.2 
(density set31)

  Transition density matrix for states <8.5||2.5> saved on      3101.2 
(density set32)


  ?ERROR IN WRITE_DUMP: TOO MANY ENTRIES IN RECORD    3101.2  WHEN WRITING 
DENSITY/TRANSITION SET= 0

  ERROR EXIT
  CURRENT STACK:      CIPRO  MAIN


In a somewhat similar message some time ago 
(http://www.molpro.net/molpro-user/archive/all/msg01420.html) the advice 
was to recompile after increasing the 'maxset' parameter in 
src/common/dumpinfor and src/common/dumpinfow. Will this work in this case 
as well? Is there a way to tell Molpro not to calculate the transition 
density matrices?

Best regards,
Ioannis