DFT calculation on spin-orbit couplings: Insufficient memory in ecp int2


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2:29:37 AM PDT - Thu, Apr 10th 2014
Yes, of course!!


start hobr-sodft
echo
Memory total 23000 mb
charge 0
geometry noautoz noautosym units angstrom
zmatrix
H
O 1 ho
Br 2 obr 1 a1
constants
ho 0.962794853275482
obr 1.819610101790230
a1 103.452259890883681
end
end
basis "ao basis" cartesian print
  1. BASIS SET: (4s)
H S
    13.3600000              1.0000000
H S
     2.0130000              1.0000000
H S
     0.4538000              1.0000000
H S
     0.1233000              1.0000000
  1. BASIS SET: (4s,4p)
O S
     8.6570000              1.0000000
O S
     0.8692000              1.0000000
O S
     0.3994000              1.0000000
O S
     0.1978000              1.0000000
O P
    13.3400000              1.0000000
O P
     3.0160000              1.0000000
O P
     0.8489000              1.0000000
O P
     0.2371000              1.0000000
  1. BASIS SET: (3s,3p,4d)
Br S
     1.3800000              1.0000000
Br S
     0.5223000              1.0000000
Br S
     0.1727000              1.0000000
Br P
     2.5370000              1.0000000
Br P
     0.4497000              1.0000000
Br P
     0.1396000              1.0000000
Br D
    62.4100000              1.0000000
Br D
    17.2700000              1.0000000
Br D
     5.5830000              1.0000000
Br D
     1.7320000              1.0000000
END
ECP
O nelec 2
O ul
2 10.02859998 -0.79842000
2 34.19799995 -5.76684701
1 100.00389957 -1.48645601
O S
2 2.24790001 11.21630394
2 2.40490001 -16.34447694
1 4.37400001 1.04294400
0 2.18920001 2.19389099
Br nelec 18
Br ul
2 2.54780006 -3.20746708
2 9.90429974 -17.81955910
2 32.94390106 -41.36774826
2 98.63279724 -102.00952911
1 287.78079224 -13.96452522
Br S
2 1.81379998 41.54266739
2 2.07699990 -130.86531067
2 2.65140009 229.11135864
2 3.39140010 -139.15881348
1 5.07940006 34.69166565
0 22.00860023 3.13891602
Br P
2 2.34380007 -68.31208801
2 2.78999996 236.41137695
2 3.77500010 -285.20968628
2 5.22399998 192.27485657
1 15.22420025 13.39648247
0 14.20930004 5.33779001
END
SO
Br ul
2 2.54780006 -0.039374
2 9.90429974 0.262533
2 32.94390106 -0.562529
2 98.63279724 2.001467
1 287.78079224 0.751481
Br P
2 2.34380007 -2.114400
2 2.78999996 8.375434
2 3.77500010 -12.007087
2 5.22399998 5.418710
1 15.22420025 -0.570016
0 14.20930004 0.023705
O ul
2 10.028600 0.007783
2 34.198000 -0.006240
1 100.003900 0.036949
END
dft
mult 1

xc b3lyp

odft

grid fine

convergence energy 1.000000E-08

convergence density 1.000000E-06

convergence gradient 1E-06

iterations 100
end
task dft
task sodft

thank you!

Dani