nwchem error dft gradient


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Thanks for your reply. The system has 475 electrons. The input file looks like:


title "Au25 REL-ECP"

start au25_2

geometry units angstrom
AU 0.000000 0.000000 0.000000
AU 0.000000 0.000000 2.818446
.
.
.
.
AU -5.271687 -4.357227 -0.063401
AU -3.676463 -6.481648 -0.866147
end

basis "ao basis" PRINT REL
Au S
    30.1965370              0.0047330
9.7259730 -0.3543820
Au S
     5.0804060              1.0000000
Au S
     1.7226570              1.0000000
Au S
     0.7264590              1.0000000
Au S
     0.0903540              1.0000000
Au S
     0.0221060              1.0000000
Au S
     0.0064150              1.0000000
Au P
    13.8382190              0.0361790
5.1957870 -0.3283030
1.7980450 0.6653880
0.6661050 0.5526660
Au P
     0.1543360              1.0000000
Au P
     0.0340000              1.0000000
Au D
     6.3370010             -0.0441030
1.4806970 0.4621150
Au D
     0.5283820              1.0000000
Au D
     0.1711170              1.0000000
Au D
     0.0455120              1.0000000
end

ecp
Au nelec 60
Au ul
2 1.000000000 0.000000000
Au S
2 13.205100000 426.709840000
2 6.602550000 35.938824000
Au P
2 10.452020000 261.161023000
2 5.226010000 26.626284000
Au D
2 7.851100000 124.756831000
2 3.925550000 15.772260000
Au F
2 4.789800000 30.568475000
2 2.394910000 5.183774000
end

dft
XC pbe96 pbe96
GRID xfine
TOLERANCES tight
DIRECT
INCORE
ITERATIONS 600
RODFT
MULT 2
MULLIKEN
end
task dft optimize