From owner-chemistry;at;ccl.net Fri Sep 9 12:31:00 2011 From: "Carlos Andres Jimenez qcarlos04%%gmail.com" To: CCL Subject: CCL:G: Iron Fhthalocyanine opt + freq Message-Id: <-45416-110909122926-18421-pNhmntXPTuOr6ODLLFC6aQ{}server.ccl.net> X-Original-From: Carlos Andres Jimenez Content-Type: multipart/alternative; boundary=f46d043c07a0970eaa04ac84adc8 Date: Fri, 9 Sep 2011 11:29:14 -0500 MIME-Version: 1.0 Sent to CCL by: Carlos Andres Jimenez [qcarlos04||gmail.com] --f46d043c07a0970eaa04ac84adc8 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable 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=3Dname.chk %mem=3D100MW (This is an example, which depends of your particular system) #p b3lyp/gen pseudo=3Dread opt=3D(maxcycle=3DN) freq scf=3D(maxcycle=3DN') (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 --=20 Carlos Andr=E9s Jim=E9nez Chemistry student Universidad de Antiquia Colombia --f46d043c07a0970eaa04ac84adc8 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Diogo =A0Volpati

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=3Dname= .chk
%mem=3D100MW (This is an example, which depends of your particular system)<= br>#p b3lyp/gen pseudo=3Dread opt=3D(maxcycle=3DN) freq scf=3D(maxcycle=3DN= ')
=A0 (space)
title
(space)charge multiplicity
Metal =A0 =A0 =A0 =A0 =A0 =A0 =A00.00000000 =A0 =A00.00000000 =A0 =A00.6553= 0108
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A04.29700168 =A0 -1.86013050 =A0 =A00= .15490288
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A04.64929293 =A0 -0.50278709 =A0 =A00= .29140839
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A05.97289377 =A0 -0.10643299 =A0 =A00= .41459690
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A06.96329028 =A0 -1.09099803 =A0 =A00= .18919017
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A06.59865295 =A0 -2.43193139 =A0 -0.1= 3805642
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A05.24106831 =A0 -2.82883345 =A0 -0.1= 5266140
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.76367101 =A0 -1.99287676 =A0 =A00= .44194894
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A03.33890039 =A0 =A00.32014732 =A0 = =A00.31640878
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A06.23362161 =A0 =A00.90281237 =A0 = =A00.65608582
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A07.99764889 =A0 -0.82620245 =A0 =A00= .25896568
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A07.36123885 =A0 -3.14653063 =A0 -0.3= 6764770
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A04.95600362 =A0 -3.83535881 =A0 -0.3= 7746984
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.53761938 =A0 =A04.60569820 =A0 -0= .28063809
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01.89985280 =A0 =A04.22844312 =A0 -0= .42873667
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.89605517 =A0 =A05.15821520 =A0 -0= .69336202
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.50835224 =A0 =A06.51197568 =A0 -0= .80956047
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01.14373920 =A0 =A06.89582065 =A0 -0= .66106966
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.14253573 =A0 =A05.93308965 =A0 -0= .39420902
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.32250124 =A0 =A03.32813214 =A0 -0.0= 0127854
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01.97593661 =A0 =A02.69859773 =A0 -0= .25068617
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A03.91793407 =A0 =A04.86123496 =A0 -0= .80499518
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A03.24822463 =A0 =A07.25808852 =A0 -1= .01161350
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.87289906 =A0 =A07.92686814 =A0 -0= .75296998
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.88321039 =A0 =A06.21693025 =A0 -0.2= 8371959
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -4.64929293 =A0 =A00.50278709 =A0 =A00= .29140839
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -4.29700168 =A0 =A01.86013050 =A0 =A00= .15490288
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -5.24106831 =A0 =A02.82883345 =A0 -0.1= 5266140
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -6.59865295 =A0 =A02.43193139 =A0 -0.1= 3805642
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -6.96329028 =A0 =A01.09099803 =A0 =A00= .18919017
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -5.97289377 =A0 =A00.10643299 =A0 =A00= .41459690
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -3.33890039 =A0 -0.32014732 =A0 =A00.3= 1640878
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.76367101 =A0 =A01.99287676 =A0 =A00= .44194894
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -4.95600362 =A0 =A03.83535881 =A0 -0.3= 7746984
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -7.36123885 =A0 =A03.14653063 =A0 -0.3= 6764770
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -7.99764889 =A0 =A00.82620245 =A0 =A00= .25896568
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -6.23362161 =A0 -0.90281237 =A0 =A00.6= 5608582
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.89985280 =A0 -4.22844312 =A0 -0.428= 73667
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.53761938 =A0 -4.60569820 =A0 -0.280= 63809
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.14253573 =A0 -5.93308965 =A0 -0.394= 20902
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.14373920 =A0 -6.89582065 =A0 -0.661= 06966
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.50835224 =A0 -6.51197568 =A0 -0.809= 56047
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.89605517 =A0 -5.15821520 =A0 -0.693= 36202
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.97593661 =A0 -2.69859773 =A0 -0.250= 68617
=A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.32250124 =A0 -3.32813214 =A0 -0.0= 0127854
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.88321039 =A0 -6.21693025 =A0 -0.2= 8371959
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.87289906 =A0 -7.92686814 =A0 -0.752= 96998
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -3.24822463 =A0 -7.25808852 =A0 -1.011= 61350
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -3.91793407 =A0 -4.86123496 =A0 -0.804= 99518
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A03.00223428 =A0 =A01.72619181 =A0 -0= .38614310
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -1.90688145 =A0 =A03.11519005 =A0 =A00= .15322528
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -3.00223428 =A0 -1.72619181 =A0 -0.386= 14310
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01.90688145 =A0 -3.11519005 =A0 =A00= .15322528
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -2.48676561 =A0 =A00.62348355 =A0 =A01= .06217133
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02.48676561 =A0 -0.62348355 =A0 =A01= .06217133
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 -0.58288872 =A0 -2.41834055 =A0 =A00.0= 5292827
=A0N =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.58288872 =A0 =A02.41834055 =A0 = =A00.05292827
(space)
c h n 0
6-311g(d)
****
metal 0
la= nl2dz (or other pseudopotential)
****
(space)
metal = 0
lanl2dz (or other pseudopotential)

DFT (with functional B3LYP) gives good results for C,H and N, and LANL2= DZ 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), ho= wever you can also use 6-311+g(d) but this have more computational cost.
I hope this help you.

Kind regards

Carlos Jimenez
Che= mistry student
QUIREMA research laboratory
Colombia


-- Carlos Andr=E9s Jim=E9nez
Chemistry student
Universidad de Antiquia
Colombia
--f46d043c07a0970eaa04ac84adc8--