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Re: XMCQDPT with RI

Alex Granovsky
gran@classic.chem.msu.su


Hi,

a relevant part of input could be as follows:

 $contrl
   SCFTYP=mcscf RUNTYP=energy inttyp=hondo wide=.t. mplevl=2 
   mult=1 icharg=1 d5=.t.
 $END
 $BASIS GBASIS=cc-pvdz extfil=.t. $END
 $GUESS GUESS=moread norb=100 $END
 $mp2 cutoff=1d-30 $end
 $RIMP2 AUXBAS=cc-pvdz/C VERBOSE=.T. $END
 $trans altpar=1 mptran=2 dirtrf=.t. mode=112 cuttrf=1d-30 $end
 $MCSCF 
    CISTEP=ALDET soscf=.t. focas=.f. maxit=50 canonc=1 iforb=1
 $END
 $DET 
   NCORE=88 NACT=12 NELS=12 NSTATE=2 WSTATE(1)=1,1
   itermx=1000 ISPIN=0 nstgss=10 mxxpan=30
 $END
 $xmcqdpt
    nstate=2  wstate(1)=1,1 edshft=0.02 istsym=1 inorb=0
    avecoe(1)=1,1 mxbase=100
    thrgen=1d-20 threri=1d-20 genzro=1d-20 thrcon=1d-8
    alttrf(1)=1,1,1,1
    ri=1
    iforb(1)=-1,1,1
 $end
 $auxbas
H   cc-pVDZ/C
    1  s
      5.1158895200           1.0000000
    1  s
      1.1429652800           1.0000000
    1  s
      0.29166153000          1.0000000
    1  p
      1.9149640300           1.0000000
    1  p
      0.98640124000          1.0000000
    1  d
      1.1720834700           1.0000000

C   cc-pVDZ/C
    1  s
     62.745300000            1.0000000
    1  s
     13.804500000            1.0000000
    1  s
      4.7727700000           1.0000000
    1  s
      1.5133300000           1.0000000
    1  s
      0.78269700000          1.0000000
    1  s
      0.40907200000          1.0000000
    1  s
      0.20679600000          1.0000000
    1  p
     20.885100000            1.0000000
    1  p
      6.0052300000           1.0000000
    1  p
      1.7206000000           1.0000000
    1  p
      0.75446500000          1.0000000
    1  p
      0.32166700000          1.0000000
    1  d
     10.171500000            1.0000000
    1  d
      2.6784400000           1.0000000
    1  d
      0.92251500000          1.0000000
    1  d
      0.34084200000          1.0000000
    1  f
      2.7429300000           1.0000000
    1  f
      0.89575600000          1.0000000

N   cc-pVDZ/C
    1  s
     87.686400000            1.0000000
    1  s
     20.467900000            1.0000000
    1  s
      7.6243600000           1.0000000
    1  s
      2.3442600000           1.0000000
    1  s
      1.1232400000           1.0000000
    1  s
      0.72353900000          1.0000000
    1  s
      0.32726100000          1.0000000
    1  p
     29.237300000            1.0000000
    1  p
      8.5529900000           1.0000000
    1  p
      2.5336400000           1.0000000
    1  p
      1.0946100000           1.0000000
    1  p
      0.46110400000          1.0000000
    1  d
     12.327800000            1.0000000
    1  d
      3.4281600000           1.0000000
    1  d
      1.2853700000           1.0000000
    1  d
      0.47785000000          1.0000000
    1  f
      3.4011800000           1.0000000
    1  f
      1.3347300000           1.0000000

 $end

Hope this helps.

Kind regards,
Alex Granovsky



On Fri Jul 7 '17 12:43pm, Michal Krompiec wrote
-----------------------------------------------
>Hi, could anyone share an example of a calculation of transition energies using XMCQDPT with RI?
>This is my first attempt but it is not working:

> $CONTRL SCFTYP=MCSCF  RUNTYP=ENERGY MAXIT=600
> COORD=UNIQUE D5=.TRUE. UNITS=ANGS  NZVAR=0
> INTTYP=HONDO mplevl=2 $END
> $trans dirtrf=.t. mptran=2 mode=0 $end
> $mcqfit $end
> $XMCQDPT ri=.t. EDSHFT=0.02 $end
> $rimp2 ALTTRF(1)=1,1,1,1 $end
> $DET
>      NACT=4 NELS=4 NSTATE=2 NCORE=378
> $END
> $MCSCF
>      CISTEP=ALDET SOSCF=.T.
>      canonc=.t. iforb=.t.
> $END
> $SYSTEM MWORDS=250 TIMLIM=120000  MXIOB(1)=10240,1024 $END
> $BASIS EXTFIL=.t. GBASIS=TZVP $END
> $guess guess=moread norb=400 $end
> $SCF SOSCF=.f. DIIS=.t. DIRSCF=.t. MAXDII=600
> FDIFF=.f. $END
> $INTGRL QFMM=.f. SCHWRZ=.TRUE. $END

>Thanks,
>Michal
>


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