[molpro-user] Too many entries in record 3101.2
Ioannis Kerkines
jkerkin at cc.uoa.gr
Wed Nov 9 08:21:18 GMT 2005
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
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