severity 641474 normal thanks Hi,
On Tue, Sep 13, 2011 at 06:30:26PM +0200, Georg wrote: > % SCF-Rechnung am Wasserstoffmolekül mit der "pV7Z"-Basis > psi:( > label = "cc-pV7Z SCF H2" > jobtype = sp > wfn = scf > reference = rhf > num_threads = 8 > memory = (3.072 GB) > basis = "cc-pV7Z" > units = angstrom > zmat = ( > h > h 1 0.74611 > ) > ) > > .... and here the console output: > > The PSI3 Execution Driver > PSI3 will perform a RHF SCF energy computation: > The following programs will be executed: > input > cints > cscf > psiclean > > input > cints > std::exception > cints failed due to errors > CINTS error: std::exception There is a maximum angular momentum that libint (what cints uses AFAIK) can deal with, N=7 apparently surpasses it even for hydrogen. Is there any reason you need such a huge basis? I assume H2 is just a test run, or are you doing research on it? I believe you could recompile psicode and change the hard-coded limits in libint if you really need it. cheers, Michael -- To UNSUBSCRIBE, email to [email protected] with a subject of "unsubscribe". Trouble? Contact [email protected]
