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TDDFT

Dr Parvin
parvinchem@kuk.ac.in


DEAR Alex,
I am doing TDDFT calculation it shows the following error and also tell me how am i able to calculate the TDDFT for triplet state
NUMBER OF TDDFT SPIN-ADAPTED ANTISYMMETRIZED PRODUCTS (SAPS) IS    2132

MIN MEMORY REQ. FOR TDDFT ENERGY FOCK-LIKE BUILDS =     27852 WORDS
MEMORY REQ. FOR SINGLE BATCH BUILDS               =    278484 WORDS
MEMORY AVAILABLE                                  =  19168030 WORDS

SINGLE BATCH ENERGY CALCULATION WILL BE PERFORMED

UNIT VECTOR GUESS AT TDDFT COEFICIENTS ...
Error: subspace A-B matrix is not positive definite!

ADDRESS 0x00C354A1 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

CPU        TIME:   STEP =     16.55 ,  TOTAL =     3521.8 SECONDS (   58.7 MIN)
WALL CLOCK TIME:   STEP =     15.84 ,  TOTAL =     3692.8 SECONDS (   61.5 MIN)
CPU UTILIZATION:   STEP =    104.51%,  TOTAL =      95.37%

    1110454 WORDS OF    DYNAMIC MEMORY USED
     452077 BYTES OF    HEAP MEMORY    USED,      215486 BYTES REMAIN IN USE

WARNING! THIS VERSION OF FIREFLY IS PROBABLY OUTDATED!
PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES!

EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 23:04:41 23-FEB-2018


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