CCL:G: Iron Fhthalocyanine opt + freq



Dear Diogo  Volpati

When you work with metals, you should consider use of pseudopotentials in order to get good results. If you use Gaussian software, I suggest you to use the following input file:

%chk=name.chk
%mem=100MW (This is an example, which depends of your particular system)
#p b3lyp/gen pseudo=read opt=(maxcycle=N) freq scf=(maxcycle=N')
  (space)
title
(space)
charge multiplicity
Metal              0.00000000    0.00000000    0.65530108
 C                  4.29700168   -1.86013050    0.15490288
 C                  4.64929293   -0.50278709    0.29140839
 C                  5.97289377   -0.10643299    0.41459690
 C                  6.96329028   -1.09099803    0.18919017
 C                  6.59865295   -2.43193139   -0.13805642
 C                  5.24106831   -2.82883345   -0.15266140
 C                  2.76367101   -1.99287676    0.44194894
 C                  3.33890039    0.32014732    0.31640878
 H                  6.23362161    0.90281237    0.65608582
 H                  7.99764889   -0.82620245    0.25896568
 H                  7.36123885   -3.14653063   -0.36764770
 H                  4.95600362   -3.83535881   -0.37746984
 C                  0.53761938    4.60569820   -0.28063809
 C                  1.89985280    4.22844312   -0.42873667
 C                  2.89605517    5.15821520   -0.69336202
 C                  2.50835224    6.51197568   -0.80956047
 C                  1.14373920    6.89582065   -0.66106966
 C                  0.14253573    5.93308965   -0.39420902
 C                 -0.32250124    3.32813214   -0.00127854
 C                  1.97593661    2.69859773   -0.25068617
 H                  3.91793407    4.86123496   -0.80499518
 H                  3.24822463    7.25808852   -1.01161350
 H                  0.87289906    7.92686814   -0.75296998
 H                 -0.88321039    6.21693025   -0.28371959
 C                 -4.64929293    0.50278709    0.29140839
 C                 -4.29700168    1.86013050    0.15490288
 C                 -5.24106831    2.82883345   -0.15266140
 C                 -6.59865295    2.43193139   -0.13805642
 C                 -6.96329028    1.09099803    0.18919017
 C                 -5.97289377    0.10643299    0.41459690
 C                 -3.33890039   -0.32014732    0.31640878
 C                 -2.76367101    1.99287676    0.44194894
 H                 -4.95600362    3.83535881   -0.37746984
 H                 -7.36123885    3.14653063   -0.36764770
 H                 -7.99764889    0.82620245    0.25896568
 H                 -6.23362161   -0.90281237    0.65608582
 C                 -1.89985280   -4.22844312   -0.42873667
 C                 -0.53761938   -4.60569820   -0.28063809
 C                 -0.14253573   -5.93308965   -0.39420902
 C                 -1.14373920   -6.89582065   -0.66106966
 C                 -2.50835224   -6.51197568   -0.80956047
 C                 -2.89605517   -5.15821520   -0.69336202
 C                 -1.97593661   -2.69859773   -0.25068617
 C                  0.32250124   -3.32813214   -0.00127854
 H                  0.88321039   -6.21693025   -0.28371959
 H                 -0.87289906   -7.92686814   -0.75296998
 H                 -3.24822463   -7.25808852   -1.01161350
 H                 -3.91793407   -4.86123496   -0.80499518
 N                  3.00223428    1.72619181   -0.38614310
 N                 -1.90688145    3.11519005    0.15322528
 N                 -3.00223428   -1.72619181   -0.38614310
 N                  1.90688145   -3.11519005    0.15322528
 N                 -2.48676561    0.62348355    1.06217133
 N                  2.48676561   -0.62348355    1.06217133
 N                 -0.58288872   -2.41834055    0.05292827
 N                  0.58288872    2.41834055    0.05292827
(space)
c h n 0
6-311g(d)
****
metal 0
lanl2dz (or other pseudopotential)
****
(space)
metal 0
lanl2dz (or other pseudopotential)

DFT (with functional B3LYP) gives good results for C,H and N, and LANL2DZ for metals. In opt, N is the number of steps required for optimization (you should try this if calculations fall down, with an error l502. The same applies for N' in the SCF). Pople basis set suggested is 6-311g(d), however you can also use 6-311+g(d) but this have more computational cost.

I hope this help you.

Kind regards

Carlos Jimenez
Chemistry student
QUIREMA research laboratory
Colombia


--
Carlos Andrés Jiménez
Chemistry student
Universidad de Antiquia
Colombia