As a sanity check before modifying basis sets, I’m trying to reproduce STO-6G as a user-defined basis set for the H2 singlet molecule.
$molecule
0 1
-- An alpha spin H atom
0 2
H1
-- Another alpha spin H atom. Bonded ALMO-EDA does not need the multiplicities to sum to that of the molecule
0 -2
H2 H1 0.741
$end
$ rem
JOBTYPE sp
BASIS gen
EXCHANGE scan
CORRELATION scan
PURECART 1
$ end
$basis
H 0
S 2 1.00
35.52322122 0.33687224
6.51314372 0.50844772
1.8221429 0.66780624
0.62595527 0.65884661
0.24307675 0.36427449
0.10011243 0.05860559
****
$end
However, I am getting the following error:
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 H 0.0000000000 0.0000000000 -0.3705000000
2 H 0.0000000000 0.0000000000 0.3705000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.71413929 hartrees
There are 1 alpha and 1 beta electrons
Requested basis set is non-standard
Line found: 1.8221429 0.66780624
The input format expected here:
<character> <integer> <real optional>
Or ****
Q-Chem fatal error occurred in module forms1/Shell.C, line 376:
Shell::FormatHelp : Case not known
Please submit a crash report at q-chem.com/reporter
What do I need to change? How do I interpret the scaling and K?