Rydberg orbitals from GENANO


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Posted by Marcin Andrzejak on January 12, 2015 at 13:17:48:

I am trying to generate rydberg orbitals for bithiophene for the ANO-L basis set in the aug-TZ contraction, using the GENANO package.

This procedure works fine for smaller contractions (aug-DZ and TZ), but it crashes for the aug-TZ contraction.

The output reads as follows:
++ --------- Input file ---------

&GENANO &END
NOTHreshold
1.0d-8
Sets
2
Weights
0.5 0.5
Center
X
Rydberg

-- ----------------------------------

--- Start Module: genano at Fri Jan 9 12:30:20 2015


()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
MOLCAS executing module GENANO with 1024 MB of memory
at 12:30:20 Fri Jan 9 2015
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

--------------------------------------------------

Adding density matrix 1 with weight 0.500

Reading one-el. file: ONE001
nSym: 4
nBas: 223 112 104 207

Number of primitives per shell: 0 6 0 6 0 0 10 0

Reading orbital file: NAT001
Orbital set: * RASSCF average (pseudo-natural) orbitals
Unknown basis function: 3d2-
--- Stop Module: genano at Fri Jan 9 12:30:21 2015 /rc= _INPUT_ERROR_ ---

User input error

Unfortunately, I have not been able to find any error in the input fire for genano, or in the input files for the calculations for kations (which generate electronic densities necessary for producing the Rydberg orbitals).

Also, the line:
Number of primitives per shell: 0 6 0 6 0 0 10 0
looks suspect. In calculations that end suscessfully this line looks like that:
Number of primitives per shell: 8 8 8 0 0 0 0 0
(I am using eight primitives for every s, p and d Rydberg orbital).

I have no idea what to do. If anyone has ever come across such behavior, please, share your experience. It will be very appreciated.
My best regards
Marcin

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