[molpro-user] MOLPRO 2010.1 tests
MayAJ1 at cardiff.ac.uk
Mon Mar 5 13:13:45 GMT 2012
I believe this has now been fixed, can you send me the input file to
On 31/01/12 13:37, Dr. Elena Voloshina wrote:
> Dear MOLPRO-developers:
> I am writing because of MOLPRO 2010.1.
> I am trying to run an input dealing with Ca-clusters. Program reads successfully the geometry and the basis-set blocks and suddenly stops, when starting the HF-calculations:
> 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
> NUMBER OF ELECTRONS: 96+ 96- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet
> CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 3.84E-07 (Energy)
> MAX. NUMBER OF ITERATIONS: 60
> INTERPOLATION TYPE: DIIS
> INTERPOLATION STEPS: 2 (START) 1 (STEP)
> LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
> len_space= 3 len_trim_append= 17
> Trying to append CA=ECP18SDF_GUESS to ATOMIC-GUESS,CA=ECP10MWB_GUESS,CA=ECP10_GUESS,CA=ECP18_GUESS,
> ? Error
> ? append string longer than remaining space
> ? The problem occurs in append_string
> ERROR EXIT
> CURRENT STACK: MAIN
> Please, could you give me a hint, what can be wrong?
> (Some additional information:
> 1) everything works fine for the smaller cluster, containing atoms of the same type;
> 2) everything works fine with the 2006.1 version).
> Thank you in advance.
> Best wishes,
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> Molpro-user at molpro.net
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