I have Cu, C, H, O, N in a complex, and +1 charge on the complex. I am interested in using LANL2DZ basis set for Cu and 6-31G(d,p) basis set for all the other atoms. can someone please suggest me how to write the input file for this case?
I am using gaussian Program.
You do not need to specify any charges in the basis set section of the Gaussian input file. Just paste all the basis sets after the geometry specifications. I attach a working example taken from an old paper ( https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/1521-3765%2820010716%297%3A14%3C3122%3A%3AAID-CHEM3122%3E3.0.CO%3B2-H ) :
%chk=name.chk
#P b3lyp scf=(tight, maxcycle=512) gfinput gfprint
gen pseudo=read pop=full int=finegrid
opt
Benzimidazole iodonium cation
set Ahlrichs CHNSe
lanl2dz(dp) I
functional b3lyp
geometry optimisation
1,1
SE 0
S 6 1.00
106612.200 0.142748891E-02
16007.6047 0.109435251E-01
3642.16997 0.543741716E-01
1028.59130 0.190180929
335.302989 0.389130217
115.801292 0.306202071
S 3 1.00
222.933250 -0.111988080
26.7262579 0.647521242
11.1245019 0.442419767
S 3 1.00
19.8885201 -0.228572278
3.36684738 0.735913600
1.52492778 0.443301996
S 1 1.00
0.296300379 1.00000000
S 1 1.00
0.110092890 1.00000000
P 5 1.00
1455.90681 0.882035970E-02
343.751018 0.668758520E-01
109.295550 0.266405781
39.7077110 0.538349284
14.9501852 0.363032820
P 3 1.00
8.02089621 0.341538070
3.29346498 0.572579066
1.40586024 0.255498132
P 1 1.00
0.450761232 1.00000000
P 1 1.00
0.133534133 1.00000000
D 4 1.00
94.4940240 0.234901011E-01
27.1881853 0.137477358
9.50915674 0.366499291
3.41705169 0.487509899
D 1 1.00
1.14795901 0.276579434
D 1 1.00
0.338000000 1.00000000
****
N 0
S 5 1.00
1712.84158530 -0.00539341
257.64812677 -0.04022158
58.45824585 -0.17931145
16.19836791 -0.46376318
5.00526008 -0.44171423
S 1 1.00
0.58731857 1.00000000
S 1 1.00
0.18764592 1.00000000
P 3 1.00
13.57147023 -0.04007240
2.92573729 -0.21807045
0.79927751 -0.51294466
P 1 1.00
0.21954348 1.00000000
D 1 1.00
1.00000000 1.00000000
****
C 0
S 5 1.00
1238.40169380 0.00545688
186.29004992 0.04063841
42.25117635 0.18025594
11.67655793 0.46315122
3.59305065 0.44087173
S 1 1.00
0.40245147 1.00000000
S 1 1.00
0.13090183 1.00000000
P 3 1.00
9.46809706 0.03838787
2.01035451 0.21117025
0.54771005 0.51328172
P 1 1.00
0.15268614 1.00000000
D 1 1.00
0.80000000 1.00000000
****
H 0
S 3 1.00
13.01070100 0.01968216
1.96225720 0.13796524
0.44453796 0.47831935
S 1 1.00
0.12194962 1.00000000
P 1 1.00
0.80000000 1.00000000
****
I 0
S 2 1.00
0.724200000 -2.97310480
0.465300000 3.48276430
S 1 1.00
0.133600000 1.00000000
P 2 1.00
1.29000000 -0.209237700
0.318000000 1.10353470
P 1 1.00
0.105300000 1.00000000
P 1 1.00
0.308000000E-01 1.00000000
D 1 1.00
0.294000000 1.00000000
****
I 0
I-ECP 3 46
f potential
5
0 1.07157020 -0.07476210
1 44.19360280 -30.08112240
2 12.93676090 -75.37227210
2 3.19564120 -22.05637580
2 0.85898060 -1.69795850
s-f potential
5
0 127.92026700 2.93800360
1 78.62114650 41.24712670
2 36.51462370 287.86800950
2 9.90656810 114.37585060
2 1.94200860 37.65477140
p-f potential
5
0 13.00353040 2.22226300
1 76.03314040 39.40908310
2 24.19616840 177.40750020
2 6.40534330 77.98894620
2 1.58517860 25.75476410
d-f potential
5
0 40.42781080 7.05243600
1 28.90843750 33.30416350
2 15.62689360 186.94538750
2 4.14428560 71.96883610
2 0.93772350 9.36306570
For getting the basis sets, you can use the Basis Set Exchange database (accessible here: https://www.basissetexchange.org).
I hope this may help.
With the Gen keyword, you can also simply specify basis sets already available in Gaussian. See the example below, where a singlet Cs+ ion with 2 H2O ligands is studied. I am using 6-31+G(d,p) on the H and O, and the Lanl2DZ on Cs. The pseudo=read option tells Gaussian to read the lanl2dz ECP for Cs and that is the reason for the second occurrence of "CS" in the input stream. Note that the number of "*" and blank lines all have to be reproduced exactly. Good luck.
%nproc=4
%mem=4Gb
#T b3pw91 scf=tight gen pseudo=read opt freq
Cs ion with 2 water molecules
1 1
Cs -0.14679225 -0.66493954 -0.00192162
O 1.91320775 -0.66493954 -0.00192162
H 2.39320775 -0.08857215 -0.60108823
O -2.20679225 -0.66493954 -0.00192162
H -2.68679225 -1.24130693 0.59724500
H 2.39320775 -1.24130693 0.59724500
H -2.68679225 -0.08857215 -0.60108823
H,O,0
6-31+G(d,p)
****
Cs 0
lanl2dz
****
Cs 0
lanl2dz
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