CCL:G: Re : CCL:G: Wavefunction file for GAMESS

[may abdelghani <may01dz\a/yahoo.fr>]

 Sent to CCL by: may abdelghani [may01dz(!)yahoo.fr]
 Hi,
 in GAMESS:
 In GAMESS, add AIMPAC=.TRUE. in $contrl section. After the task is finished, the
 generated .dat file in C:\WinGAMESS\scratch environment variable will contain
 wavefunction information with the same format as .wfn file, extract ( or Copy
 all information between the  phrase « TOP OF INPUT FILE FOR BADER'S AIMPAC
 PROGRAM, and END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM » and then paste
 it into a text file) and save them to a new file with “.wfn”
 prefix.
 --------------------------------------------
 En date de : Dim 19.4.15, Víctor Luaña Cabal
 victor_._fluor.quimica.uniovi.es <owner-chemistry]^[ccl.net> a
 écrit :
  Objet: CCL:G: Wavefunction file for GAMESS
  À: "Abdelghani, May " <may01dz]^[yahoo.fr>
  Date: Dimanche 19 avril 2015, 10h43
  On Sun, Apr 19, 2015 at 09:54:13AM
  +0530, Kaushik Hatua kaushikhatua[]yahoo.in wrote:
  > G09 has straight forward keyword for generation .wfn
  file.
  > Can anybody know similar keyword for GAMESS
  > or FIREFLY
  Kaushik,
  1) I had never heard from firefly (or I don't remember it)
  2) Obtaining and studying the wfn is the speciality of my
     research group. Let me provide examples
  for gamess and gaussian.
  3) Other freeware code for academic purposes: orca
  4) Let me attach some extract scripts I have written to
  examine the
     long outputs of gaussian or gamess and
  provide a short table of
     the most interesting properties. Notice
  that programmers may introduce
     small changes from version to version and
  my extractors must be
     adapted to your version (and I don't have
  time to help, before august)
  Best regards,
              Dr. Víctor
  Luaña
  #################### gaussian
  ##########################################
  $RunGauss
  %NoSave
  %Chk=c5h4.chk
  %NProc=1
  #P b3lyp/6-31G(d,p) density=current opt=tight IOP(6/7=3)
  output=wfn scf=tight gfinput
  C5H4 spiropentadiene
  0 1
   C
   C  1 dCC1
   C  2 dCC2   1 aCCC3
   C  1 dCC1   3 aCCC2   2
  bCCC1
   C  4 dCC2   1 aCCC3   3
  bCCC2
   H  2 dCH    1 aHCC    3 bHCCC
   H  3 dCH    1 aHCC    2 bHCCC
   H  4 dCH    1 aHCC    5 bHCCC
   H  5 dCH    1 aHCC    4 bHCCC
   dCC1  =   2.320
   dCC2  =   2.186
   dCH   =   1.475
   aCCC2 = 143.73
   aCCC3 =  63.89
   aHCC  = 149.16
   bCCC1 = 131.93
   bCCC2 = 131.93
   bHCCC = 180.00
  c5h4.wfn
  ########################################################################
  ################## gamess
  ##############################################
  H2O2
  !$contrl runtyp=optimize exetyp=run coord=zmt aimpac=.true.
  $end
   $contrl exetyp=run coord=zmt aimpac=.true. $end
  !$contrl exetyp=check coord=zmt aimpac=.true. $end
   $data
      Molecula de H2O2. Geometria experimental.
      cn  2
      O
      O   1 rOO
      H   1 rOH   2
  alfa
      H   2 rOH   1
  alfa   3 beta 0
      rOO=1.452
      rOH=0.965
      alfa=100.0
      beta=119.1
   $end
   $BASIS GBASIS=N311 NGAUSS=6 diffsp=.true. ndfunc=2 $END
  ########################################################################