CCL:G: ONIOM TDDFT charge multiplicity error

[Jean-Christophe Poully <poully(-)galilee.univ-paris13.fr>]

 Sent to CCL by: Jean-Christophe Poully [poully . galilee.univ-paris13.fr]
 Dear Justine,
The 3 pairs of numbers relative to spin and
 multiplicity represent the spin and multiplicity
 of, respectively, the real system at the low
 level of calculation (e.g. the entire molecule),
 the model system (the atoms included in the high
 layer) at the high level of calculation, and
 again the model system but at the low level. Thus
 the two last pairs must be the same numbers, in
 your example you should try to put 3 2 -2 1 -2 1
 or 3 2 5 2 5 2, depending on your system and the
 calculation you want to carry out.
 Hope it helps!
 JC Poully
 At 01:08 04/12/2008, you wrote:
>  Sent to CCL by: "Justine A Shaw" [j-shaw_+_northwestern.edu]
>  Dear readers,
> I am trying to run an ONIOM TDDFT 2 level
>  calculation and I have run into a difficulty
>  specifying the correct charge/multiplicity for
>  the various levels in the system.  Here is an example of my input file:
>  %chk=filename.chk
>  %mem=500MB
>  # ONIOM(B3LYP/GenECP/Auto TD=(NStates=20):AMBER)
>  # IOp(5/94=0) Geom=Connectivity
>  # scf=(maxcycle=1000, tight) int=ultrafine
>  title
>  3 2 -2 1 5 2
>  N-N3-0.13050    -13.013497800    -15.403557100    -17.024036500 L
>  H-H-0.20830    -12.530412500    -14.783508400    -16.389442600 L
>  H-H-0.20830    -12.646506700    -15.256653500    -17.953609400 L
>  H-H-0.20830    -12.809226200    -16.359636100    -16.769526500 L
>  ...........
>  etc...
> When I run this input file the output
>  immediately states that an incorrect
>  charge/multiplicity is specified.  However,  if
>  I change my charge /multiplicty line to  3 1 -2
>  1 5 1  the calculation will run for a while then output the following:
>  MMInit generated parameter data with length
>  LenPar= 24310.
>   Standard basis: Dummy (5D,
>  7F)
>   The combination of multiplicity 1 and    91
>  electrons is impossible.
>   Error termination via Lnk1e in
>  /usr/common/usg/g03/e1/g03/l301.exe at Sun Nov 23 16:00:31 2008.
>   Job cpu time:  0 days  0 hours  2 minutes 25.2
>  seconds.
>   File lengths (MBytes):  RWF=   2032
>  Int=      0 D2E=      0 Chk=    376 Scr=      8
> I do not understand how  it comes up with an
>  electron count of 91? My high level region
>  contains 302 electrons and my low level has thousands of electrons????
>  Any help on this matter is appreciated!
>  Thanks in advance,
>  Justine
>  -*****************************
>  Justine Shaw-Condo -Ph.D. Candidate
>  Ratner and Meade Groups
>  Department of Chemistry
>  Northwestern University
>  Email: j-shaw+*+northwestern.edu
>  *************************************
>  -= This is automatically added to each message by the mailing script
>  =-Jean-Christophe Poully
 Doctorant dans l'équipe AMIBES
 Laboratoire de Physique des Lasers
 Institut Galilée
 99, avenue JB Clément
 93430 VILLETANEUSE
 Bureau B002
0149403853