Dear all, I am getting completely lost trying to compile an input for gaussian16. The compound contains an Iodide anion, and I would like to use aug-cc-pvTZ for H C O N, and LANL08(d) for the Iodide. No matter what I do, the code is returning different errors. Could you give some suggestion?
Thanks
my input looks something like this:
#B3LYP/gen pseudo=read scrf=(solvent=1,2-EthaneDiol) opt freq
AA
-1,1
GEOMETRY
H 0
aug-cc-pvTZ
****
C 0
aug-cc-pvTZ
****
O 0
aug-cc-pvTZ
****
I 0
S 3 1.00
0.7242000 1.0000000
0.4653000 1.0000000
0.1336000 1.0000000
P 4 1.00
1.2900000 1.0000000
0.3180000 1.0000000
0.1053000 1.0000000
0.0308 1.0
D 1 1.00
0.2940 1.0
****
I 0
I nelec 46
I ul
0 1.0715702 -0.0747621
1 44.1936028 -30.0811224
2 12.9367609 -75.3722721
2 3.1956412 -22.0563758
2 0.8589806 -1.6979585
I S
0 127.9202670 2.9380036
1 78.6211465 41.2471267
2 36.5146237 287.8680095
2 9.9065681 114.3758506
2 1.9420086 37.6547714
I P
0 13.0035304 2.2222630
1 76.0331404 39.4090831
2 24.1961684 177.4075002
2 6.4053433 77.9889462
2 1.5851786 25.7547641
I D
0 40.4278108 7.0524360
1 28.9084375 33.3041635
2 15.6268936 186.9453875
2 4.1442856 71.9688361
2 0.9377235 9.3630657
****