Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


A problem with TDDFT calculation for a molecule with D2-symmetry

Andrii Kulinich
andrii.kulinich@gmail.com


Dear All,
trying to calculate the theoretical spectrum of D2-symmetry anionic squaraine dye, I've faced with the problem which I cannot solve.
The checking of input-file (is attached here) ends normally. But full processing interrupts after calculation of basic molecular properties with the lines:

>                    ------------------------------------
>                    ADIABATIC TIME DEPENDENT DFT ENERGY
>                    PROGRAM WRITTEN BY ALEX A. GRANOVSKY
>                    ------------------------------------
>
> # CORE ORBITALS      =   56
> # OCCUPIED ORBITALS  =  139
> # MOLECULAR ORBITALS =  880
> # BASIS FUNCTIONS    =  880
>
> NUMBER OF TDDFT SPIN-ADAPTED ANTISYMMETRIZED PRODUCTS (SAPS) IS   95215
>
> (RE)GENERATING XC FUNCTIONAL SECOND DERIVATIVES FOR TDDFT CALCULATIONS...
>
>                         TIMING STATISTICS ON NODE 0:
> CPU        TIME:   STEP =     14.39 ,  TOTAL =     1644.3 SECONDS (   27.4 MIN)
> WALL CLOCK TIME:   STEP =     14.41 ,  TOTAL =     1644.7 SECONDS (   27.4 MIN)
> CPU UTILIZATION:   STEP =     99.83° TOTAL =      99.97SCBR>>
> MIN MEMORY REQ. FOR TDDFT ENERGY FOCK-LIKE BUILDS =   1548804 WORDS
> MEMORY REQ. FOR SINGLE BATCH BUILDS               =  18585604 WORDS
> MEMORY AVAILABLE                                  = 189213536 WORDS
>
> SINGLE BATCH ENERGY CALCULATION WILL BE PERFORMED
>
> UNIT VECTOR GUESS AT TDDFT COEFICIENTS ...
> Error: non positive-defined subspace A-B matrix!

Please, explain me my mistake.

This message contains the 2 kb attachment
[ tfsq_td.inp ] input task


[ Previous ] [ Next ] [ Index ]           Tue Jun 29 '10 12:36pm
[ Reply ] [ Edit ] [ Delete ]           This message read 1139 times