CCL:G: Error with LanL2DZ basis set in Gaussian 09
- From: "Nicolas Domancich"
<syn811**hotmail.com>
- Subject: CCL:G: Error with LanL2DZ basis set in Gaussian 09
- Date: Tue, 14 Mar 2017 13:58:16 -0400
Sent to CCL by: "Nicolas Domancich" [syn811||hotmail.com]
Hello everyone.
I'm having the following issue with HI:
There are 7 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 3 symmetry adapted basis functions of B1 symmetry.
There are 3 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
There are 27 occupied orbitals but only 13 basis functions!
Error termination via Lnk1e in C:\G03W\l301.exe at Mon Mar 13 16:53:24
2017.
Here is the input file that Im using:
%nproc=4
%chk=HI
%mem=1400MB
# B3LYP/gen opt=z-matrix SCF(conver=8) gfinput
H I
0 1
H 0 x1 y1 z1
I 0 x2 y2 z2
Variables:
x1 0.0
y1 0.0
z1 0.0
x2 0.0
y2 0.0
z2 1.6
H 0
6-31G**
****
I 0
lanl2dz
****
What do you think is happening? Thanks for the help.
Nicolas