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Re: XMCQDPT calculation, excited states in ISTSYM=2, CSFS-Problem

Alex Granovsky
gran@classic.chem.msu.su


Hello,

For MCQDPT/XMCQDPT, you can find information on ISTSYM values and
the corresponding symmetry of states on page 347 of current manual.

For C2h group:

ISTSYM    1  2  3  4
SYMMETRY  Ag Bg Au Bu 

There is no Bg states in your active space hence the error message.
For Bu states/C2h group, use ISTSYM=4.

Hope this helps.

Kind regards,
Alex Granovsky


On Wed Aug 27 '14 2:13pm, Johannes wrote
----------------------------------------
>Hello,
>I have the following problem:
>I try to calculate excited state energies for a Polyene (C2h) in the Bu symmetry.
>My input works fine for the Ag states, but if I switch ISTSYM=1 to ISTSYM=2, I get the following error message:

> ********** ROUTINE MQCONF **********************************************
> ###   RESULTS   ###
> NUMBER OF ORBITAL CONFIGURATIONS =      1107
> MAXIMUM NUMBER OF SPIN FUNCTIONS =        14
> NUMBER OF CSFS                   =      1764

> CPU        TIME:   STEP =      0.01 ,  TOTAL =       49.4 SECONDS (    0.8 MIN)
> WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =       51.2 SECONDS (    0.9 MIN)
> CPU UTILIZATION:   STEP =     77.97%,  TOTAL =      96.63%
> ***** CPU TIME FOR MQCONF =          0.010 SEC.

> ********** ROUTINE MQCIG1 **********************************************

> CPU        TIME:   STEP =      0.11 ,  TOTAL =       49.5 SECONDS (    0.8 MIN)
> WALL CLOCK TIME:   STEP =      0.11 ,  TOTAL =       51.3 SECONDS (    0.9 MIN)
> CPU UTILIZATION:   STEP =    101.32%,  TOTAL =      96.64%
> ***** CPU TIME FOR MQCIG1 =          0.110 SEC.

> ********** ROUTINE MQSYM  **********************************************
> ###   RESULTS   ###
> # OF SYMMETRY ADAPTED CSFS =         0
> *** ERROR STOP IN SUB.MQSYM ***
> # OF SYMMETRY ADAPTED CSFS MUST BE GREATER THAN 0.

> ADDRESS 0x0921F945 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

>My Input is as follows:

> $CONTRL SCFTYP=MCSCF MPLEVL=2 RUNTYP=ENERGY
> UNITS=ANGS COORD=UNIQUE ICHARG=0 MULT=1 MAXIT=50 $END
> $SYSTEM TIMLIM=30000 MEMORY=8000000 $END
> $BASIS extfil=.t. GBASIS=cc-pVDZ $END
> $DATA
>ccd XMCQDPT Ag Au Bu Bg cc-pVDZ
>Cnh 2
>...
> $END
> $GUESS  GUESS=MOREAD  NORB=170 NORDER=1
>IORDER(31)=31,37,39,32,33,34,35,36,38 $END
>$MCSCF CISTEP=ALDET ntrack=10 $END
> $DET NCORE=25 NACT=8 NELS=8 NSTATE=10 WSTATE(1)=1,1,1,-0 GROUP=C2h ISTSYM=2 $END  
> $XMCQDPT KSTATE(1)=1,1,1,-0 ISTSYM=2 INORB=0 WSTATE(1)=1,1,1,-0 $END
> $VEC
>...
> $END

>Please advice on how to solve this problem. If there is anything wrong with my input that would also apply to the Ag symmetry, please let me know. The basis set was taken from the EMSL library

>Also I'd like to report that ISTSYM=2 corresponds to the Bu symmetry unlike stated in the manual (according to which it should be ISTSYM=4 or ISTSYM=3 (in the example section))

>Any help would be appreciated.


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