Obtaining NAOs from CISD calculations in GAMESS

Obtaining NAOs from CISD calculations in GAMESS

Postby langradus » Tue May 06, 2014 4:34 pm

I am trying to obtain the density matrix within representation of NAOs for the CISD wavefunction of deformed (BLE+0.15) benzene molecule using GAMESS. In particular, i'm not able to enforce NBO to perform when I use option SCFTYP=NONE and read reordered converged MOs from $VEC block. Here is my input:

Code: Select all
 $CONTRL
      SCFTYP=NONE
      CITYP=GUGA
      RUNTYP=ENERGY
 $END

 $GUESS
      GUESS=MOREAD
      NORB=180
      NORDER=1
      IORDER(22)=27 IORDER(27)=22
      IORDER(23)=28 IORDER(28)=23
      IORDER(24)=30 IORDER(30)=24
      IORDER(25)=31 IORDER(31)=25
      IORDER(26)=32 IORDER(32)=26
      IORDER(27)=39 IORDER(39)=22
      IORDER(28)=41 IORDER(41)=23
      IORDER(29)=42 IORDER(42)=29
      IORDER(30)=53 IORDER(53)=24
 $END
 
 $CIDRT 
      GROUP=C1
     IEXCIT=2
       NFZC=18
       NDOC=3
       NVAL=9
       NEXT=-1
 $END
 
 $GUGDIA
     NSTATE=2
 $END
 
 $GUGDM 
     NFLGDM(1)=1,0
         IROOT=1
 $END
 
 $BASIS
      GBASIS=N311
      NGAUSS=6
      NDFUNC=1
      NPFUNC=1
      DIFFSP=.TRUE.
       DIFFS=.TRUE.
 $END

 $NBO
        SKIPBO
        AONAO=W98
        DMNAO=W99
 $END

 $DATA
BLE benzene molecule
C1
 ...G-E-O-M-E-T-R-Y...
 $END

 $VEC   
 ...M-O-L-E-C-U-L-A-R---O-R-B-I-T-A-L-S
 $END



Does anyone have any idea on how to perform NBO in this case?
Thank you in advance,

Darek Szczepanik
langradus
 
Posts: 2
Joined: Tue May 06, 2014 4:02 pm

Re: Obtaining NAOs from CISD calculations in GAMESS

Postby ericg » Tue May 06, 2014 9:56 pm

Darek,

As currently coded in GAMESS, NBO will only run for SCFTYP=RHF or SCFTYP=UHF. There's no particular reason for this, and future revisions of GAMESS will allow SCFTYP=NONE.

If you have GAMESS source, you can enable SCFTYP=NONE by commenting out the IF statement that precedes "CALL RUNNBO" in source/prppop.src.

Eric
ericg
 
Posts: 296
Joined: Sat Dec 29, 2012 9:31 am

Re: Obtaining NAOs from CISD calculations in GAMESS

Postby langradus » Wed May 07, 2014 12:14 pm

Thank you very much Eric, I'm just about to recompile the prppop module with this code modification and I hope it will solve the problem.
Best regards,

Darek
langradus
 
Posts: 2
Joined: Tue May 06, 2014 4:02 pm


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