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Should MR-CISD+Q be performed via GUGA or ORMAS? #59

Open 1234zou opened 3 years ago

1234zou commented 3 years ago

Hi, I'm trying to perform MRCISD+Q using GAMESS. It seems that either of CITYP=GUGA or ORMAS can perform MRCISD+Q calculations. So firstly I tried CITYP=GUGA. The target computation is MRCISD based on CASSCF(4,4)/cc-pVDZ of water molecule. The following input provides an energy which is lower than MRCISD, and +Q correction cannot be found among output:

 $CONTRL SCFTYP=NONE CITYP=GUGA RUNTYP=ENERGY ICHARG=0 MULT=1 NOSYM=1 ICUT=11
  MAXIT=200 ISPHER=1 $END
 $SYSTEM MWORDS=500 $END
 $CIDRT GROUP=C1 SOCI=.T. NFZC=0 NDOC=3 NAOS=2 NBOS=2 NEXT=-1 $END
 $GUESS GUESS=MOREAD NORB=24 $END

(MOREAD will read in the CASSCF(4,4) orbitals)

I think there is something wrong in NDOC, NAOS, NBOS or NEXT. Can you tell me which is/are wrong?

Thank you!