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Yongle Li
yongleli@itcc.nju.edu.cn

I am using PC-GAMESS for TDDFT calculation these days, but receiving this error information:

(RE)GENERATING XC FUNCTIONAL SECOND DERIVATIVES FOR TDDFT CALCULATIONS...

????????????TIMING STATISTICS ON NODE 0:
CPU ? TIME: ?STEP = ???.39 ,  TOTAL = ????.3 SECONDS ( ??.2 MIN)
WALL CLOCK TIME: ?STEP = ???.40 ,  TOTAL = ????.4 SECONDS ( ??.2 MIN)
CPU UTILIZATION: ?STEP = ??98.54%,  TOTAL = ???9.77%
***** ERROR: MEMORY REQUEST EXCEEDS MAXIMUM.
?2118900 WORDS REQUIRED ???000000 AVAILABLE.

It seems the memory is not enough. But in input file, I have used the key-word
of memory:

Hi,

I am using PC-GAMESS for TDDFT calculation these days, but receiving this error information:

(RE)GENERATING XC FUNCTIONAL SECOND DERIVATIVES FOR TDDFT CALCULATIONS...

????????????TIMING STATISTICS ON NODE 0:
CPU ? TIME: ?STEP = ???.39 ,  TOTAL = ????.3 SECONDS ( ??.2 MIN)
WALL CLOCK TIME: ?STEP = ???.40 ,  TOTAL = ????.4 SECONDS ( ??.2 MIN)
CPU UTILIZATION: ?STEP = ??98.54%,  TOTAL = ???9.77%
***** ERROR: MEMORY REQUEST EXCEEDS MAXIMUM.
?2118900 WORDS REQUIRED ???000000 AVAILABLE.

It seems the memory is not enough. But in input file, I have used the key-word
of memory:

! TDDFT of ferrocene.
$CONTRL
?RUNTYP=ENERGY
?SCFTYP=RHF
?DFTTYP=PBE0
?CITYP=TDDFT
?COORD=CART
$END
$TDDFT MULT=1 NSTATE=7 ISTATE=2 $END
$SYSTEM TIMLIM=3000 MEMORY=2000000 $END
$BASIS GBASIS=n31 NGAUSS=6 NDFUNC=1 $END
$DATA
Fc_PBE_TZVP_st
Dnh 5

C ?????6.0 ?0.0000000000 ?1.2092490000 ?1.6553740000
C ?????6.0 ?1.1500640000 ?0.3736790000 ?1.6553740000
C ?????6.0 ?0.7107790000 ?0.9783030000 ?1.6553740000
C ?????6.0 ?0.7107790000 ?0.9783030000 ?1.6553740000
C ?????6.0 ?1.1500640000 ?0.3736790000 ?1.6553740000
H ?????1.0 ?0.0000000000 ?2.2886340000 ?1.6301060000
H ?????1.0 ?2.1766200000 ?0.7072270000 ?1.6301060000
H ?????1.0 ?1.3452250000 ?1.8515440000 ?1.6301060000
H ?????1.0 ?1.3452250000 ?1.8515440000 ?1.6301060000
H ?????1.0 ?2.1766200000 ?0.7072270000 ?1.6301060000
Fe ????26.0 ?0.0000000000 ?0.0000000000 ?0.0000000000
C ?????6.0 ?0.0000000000 ?1.2092490000 ?1.6553740000
C ?????6.0 ?1.1500640000 ?0.3736790000 ?1.6553740000
C ?????6.0 ?1.1500640000 ?0.3736790000 ?1.6553740000
H ?????1.0 ?0.0000000000 ?2.2886340000 ?1.6301060000
C ?????6.0 ?0.7107790000 ?0.9783030000 ?1.6553740000
H ?????1.0 ?2.1766200000 ?0.7072270000 ?1.6301060000
C ?????6.0 ?0.7107790000 ?0.9783030000 ?1.6553740000
H ?????1.0 ?2.1766200000 ?0.7072270000 ?1.6301060000
H ?????1.0 ?1.3452250000 ?1.8515440000 ?1.6301060000
H ?????1.0 ?1.3452250000 ?1.8515440000 ?1.6301060000
$END

So, is there any option for memory control in TDDFT calculation?

[ This message was edited on Mon Dec 1 '08 at 12:46pm by the author ]