Re: Rydberg orbitals from GENANO

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: : 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. : If it looks like a bug, please consider filing a bug report with full input + output. That is the fastest way we can look at it. You can also email me the files, and I can create a report for you. : - Steven