I was trying to perform a geometry optimization for a palladium complex taking into account the effective core potential for Pd by using the EMSL basis set exchange web page ECP specifications but the Gaussian 09 does not recognize this format. Does somebody know how to specify this ECP in g09?
Hola Arturo,
I am about ot start computational with metals so I seeked for advice too. I have been told to use the following format in order to do ECP:
%mem=xxxmb
%nprocshared=x
%mem=xxxmb
%chk=xxxxx.chk
#bhandh/gen pseudo=read opt=(calcall,cartesian) freq
molecule coordenates as usual
C O H Cl 0 (HERE YOU'LL PUT THE ATOMS YOU WANT TO TREAT WITH THE BASIS SET SPECIFY BELOW)
6-31g*
****
M 0 (HERE YOU PUT THE METAL, Pd IN YOUR CASE, YOU WANT TO TREAT WITH THE BASIS SET SPECIFY BELOW)
LanL2dz
****
M 0
LanL2dz
I have not try it myself yet, but hope it works or at least gives you a good lead. For more info, follow the link,
http://www.gaussian.com/g_tech/g_ur/m_basis_sets.htm,
Good luck,
Here there is an input example useful for gaussian 94:
# B3LYP/Gen Pseudo=Read Opt Test
HF/6-31G(d) Opt of Cr(CO)6
0 1
Pd 0.0 0.0 0.0
molecule specification continues ...
****
P 0
P-ECP 2 10
d-ul potential
5
1 462.1211423 -10.0000000
2 93.6863701 -79.4864658
2 21.2349094 -28.3668251
2 6.3388415 -9.8577589
2 2.0620684 -1.0163783
s-ul potential
5
0 78.0831823 3.0000000
1 58.9576810 12.9104154
2 36.0571255 150.0250298
2 11.2464453 71.7083146
2 2.6757561 23.0397012
p-ul potential
6
0 75.1617880 5.0000000
1 57.4544041 6.3446507
2 47.9481748 198.5585104
2 18.4588360 111.1470820
2 5.9414190 40.3944144
2 1.8487507 6.4483233
****
PD 0
PD-ECP 3 28
f-ul potential
5
0 598.3336444 -0.0563177
1 162.4298290 -20.1288036
2 51.5714771 -105.8197923
2 16.4888260 -42.5733345
2 5.8287656 -3.6165086
s-ul potential
5
0 73.3806304 3.0003651
1 14.7550438 32.4350093
2 17.8350204 459.0830383
2 12.7111477 -868.0629029
2 9.3292063 514.4726098
p-ul potential
5
0 55.6689877 4.9593099
1 64.2337771 21.1711029
2 17.6254952 605.0560092
2 11.9058155 -726.9641846
2 8.5100832 396.3274883
d-ul potential
5
0 49.9994728 3.0508745
1 39.7477547 22.2506580
2 11.4321366 674.8357698
2 9.1790080 -1040.8554048
2 7.5624429 505.9375147
Hola Arturo,
I am about ot start computational with metals so I seeked for advice too. I have been told to use the following format in order to do ECP:
%mem=xxxmb
%nprocshared=x
%mem=xxxmb
%chk=xxxxx.chk
#bhandh/gen pseudo=read opt=(calcall,cartesian) freq
molecule coordenates as usual
C O H Cl 0 (HERE YOU'LL PUT THE ATOMS YOU WANT TO TREAT WITH THE BASIS SET SPECIFY BELOW)
6-31g*
****
M 0 (HERE YOU PUT THE METAL, Pd IN YOUR CASE, YOU WANT TO TREAT WITH THE BASIS SET SPECIFY BELOW)
LanL2dz
****
M 0
LanL2dz
I have not try it myself yet, but hope it works or at least gives you a good lead. For more info, follow the link,
http://www.gaussian.com/g_tech/g_ur/m_basis_sets.htm,
Good luck,
If you want to use ecp potential with split valence basis set, you should use gen keyword and read or genecp.
Moreover, you should mention the pseudo potential in the end of input file.
Here i give you examples about AuSCH2CH3 ligand using genECP keyword and gen keyword.
%chk=a
%mem=10GB
%nproc=8
#p B3LYP/genECP opt scf
a
0 1
Au -2.70372894 2.50382579 0.32959385
S -4.88184487 1.68548668 0.00000000
C -6.03230723 3.04373421 0.00000000
C -7.44604634 2.54164676 0.00000000
H -5.83457979 3.66826249 -0.90492200
H -5.83453925 3.66832464 0.90486300
H -8.16836197 3.39372340 0.00006000
H -7.64341096 1.91703510 -0.90497800
H -7.64340048 1.91695181 0.90492100
C H S (you should define atoms that is involved in molecule)
6-31G* (define basis set for C, H, S atom)
****
Au 0
LANL2DZ
****
Au 0
LANL2DZ
----------------------------------------------------------------------------------------------------------------
%chk=a
%mem=10GB
%nproc=8
#p B3LYP/gen pseudo=read opt scf
a
0 1
Au -2.70372894 2.50382579 0.32959385
S -4.88184487 1.68548668 0.00000000
C -6.03230723 3.04373421 0.00000000
C -7.44604634 2.54164676 0.00000000
H -5.83457979 3.66826249 -0.90492200
H -5.83453925 3.66832464 0.90486300
H -8.16836197 3.39372340 0.00006000
H -7.64341096 1.91703510 -0.90497800
H -7.64340048 1.91695181 0.90492100
C H S (you should define atoms that is involved in molecule)
6-31G* (define basis set for C, H, S atom)
****
Au 0
S 3 1.00
2.8090000 -1.2021556
1.5950000 1.6741578
0.5327000 0.3526593
S 4 1.00
2.8090000 1.1608481
1.5950000 -1.8642846
0.5327000 -1.0356230
0.2826000 1.3064399
S 1 1.00
0.0598000 1.0000000
P 3 1.00
3.6840000 -0.2802681
1.6660000 0.7818398
0.5989000 0.4804776
P 2 1.00
0.6838000 -0.0952078
0.0977000 1.0299147
P 1 1.00
0.0279000 1.0000000
D 2 1.00
1.2870000 0.5844273
0.4335000 0.5298161
D 1 1.00
0.1396000 1.0000000
****
AU 0
AU-ECP 4 60
g-ul potential
5
1 622.6287956 -60.0000000
2 136.2843607 -555.5292312
2 33.1549781 -168.0019785
2 9.9894895 -63.0399875
2 3.0481312 -4.2516681
s-ul potential
6
0 194.7374304 3.0000000
1 351.5327447 38.6020880
2 122.3270402 864.8370727
2 32.0914617 374.9935520
2 5.2451812 289.7910100
2 4.4916223 -152.4532773
p-ul potential
4
0 420.6158801 2.0000000
1 109.4417815 73.8885625
2 34.1714280 326.6729872
2 5.9879750 126.5814591
d-ul potential
5
0 219.2666158 3.0000000
1 122.7297786 55.6793149
2 63.1063369 449.1987335
2 18.3684520 215.0269091
2 4.4972844 64.0840995
f-ul potential
5
0 108.5506037 4.0000000
1 56.4795527 51.8065335
2 29.2069159 231.2183113
2 9.5440543 119.0047386
2 2.8965118 15.3424188
;
I have done a similar setup for a Ru complex ( input file below) and received the error:
Wanted an integer as input.
Found a string as input.
S 1 1.00
When I swap the order of the basis sets (put the one for CL, C, H, P, S lower down), the error becomes :
Unrecognized atomic symbol ****
For some reason the format for this basis set (lanl08) for Ru is not being accepted in Gaussian09.
------------------------------------------------------------------------------------------------------
#p b3lyp/gen pseudo=read opt scf
Name
0 1
(Atoms: RU, P, CL, N, S, C, H)
CL C H P S 0
6-31G(d)
****
Ru 0
S 1 1.00
2.5650000 1.0000000
S 1 1.00
1.5080000 1.0000000
S 1 1.00
0.5129000 1.0000000
S 1 1.00
0.1362000 1.0000000
S 1 1.00
0.0417000 1.0000000
P 1 1.00
4.8590000 1.0000000
P 1 1.00
1.2190000 1.0000000
P 1 1.00
0.4413000 1.0000000
P 1 1.00
0.0830000 1.0000000
P 1 1.00
0.0250000 1.0000000
D 1 1.00
4.1950000 1.0000000
D 1 1.00
1.3770000 1.0000000
D 1 1.00
0.4828000 1.0000000
D 1 1.00
0.1501000 1.0000000
****
RU 0
RU-ECP 3 28
f-ul potential
5
0 554.3796303 -0.0515270
1 155.1066871 -20.1816536
2 48.4976263 -105.9966915
2 14.7701594 -42.2166788
2 5.2077363 -3.7675024
s-ul potential
5
0 66.7118060 2.9578344
1 77.3503632 25.3748707
2 18.3571445 536.1262372
2 11.8404727 -651.2057221
2 8.1179479 381.3816943
p-ul potential
5
0 54.9937915 4.9651557
1 13.9399212 23.8861501
2 15.2118246 464.4631344
2 10.5460691 -714.4451788
2 7.5539486 377.5503594
d-ul potential
4
0 60.3444595 3.0352988
1 45.2100305 23.2901723
2 19.1190074 146.0926620
2 4.2712090 28.9129770
----------------------------------------------------------------------
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