| 11:02:22 AM PDT - Wed, Jul 17th 2013 |
|
Anita
Here is what can get this system to converge:
1) do first a Hartree-Fock calculation, then use the HF molecular orbitals to start the DFT B3LYP calculation
2) Your symmetry is very close to Cs. A bit of manipulation gets you there.
Here is the modified input following the two suggestions that I have just mentioned.
Cheers, Edo
=======================
start 26dnt
title "2,6-Dinitrotoluene by B3LYP-DFT"
echo
scratch_dir /tmp
memory total 1192 mb noverify
geometry units angtroms print xyz autosym
C 0.34506906 -0.00778468 -1.2005
C 1.73054057 0.01370338 -1.2005
C -0.34746133 -0.01897714 0.00000000
C 2.42281255 0.02427087 0.00000000
C 0.34506906 -0.00778468 1.2005
C 1.73054057 0.01370338 1.2005
C -1.85610551 -0.04194054 0.00000000
N -0.38971017 -0.01774911 -2.4739
N -0.38971017 -0.01774911 2.4739
O 0.21997195 -0.02576942 3.53030374
O -1.60712515 0.05406579 2.4739
O 0.21997195 -0.02576942 -3.53030374
O -1.60712515 0.05406579 -2.4739
H 2.28599047 0.02248751 -2.16262574
H 3.53369701 0.04120014 0.00000000
H 2.28599047 0.02248751 2.16262574
H -2.24192611 0.99997900 0.00000000
H -2.21807403 -0.57077608 0.90765694
H -2.21807403 -0.57077608 -0.90765694
end
driver
linopt 0
maxiter 200
end
basis spherical
H library d-aug-cc-pvdz
O library d-aug-cc-pvdz
N library d-aug-cc-pvdz
C library d-aug-cc-pvdz
end
dft
xc hfexch
iterations 200
vectors input atomic output hf.mos
end
task dft ignore
dft
xc b3lyp
vectors input hf.mos output b3lyp.mos
end
task dft
ecce_print 26dnt.ecce.out
task dft optimize
task dft energy
charge 1
dft
xc b3lyp
mult 2
odft
end
task dft energy
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