Alex Granovsky
gran@classic.chem.msu.su
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
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>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
>