[molpro-user] Problem with reading saved orbitals record - molpro 2012.1...

Lukasz Serafin Lukasz.Serafin at nottingham.ac.uk
Fri Aug 16 13:35:51 BST 2013

Dear Molpro users

I have a problem with every calculations which contains the saving a orbital record procedure.
I did simple test calculations, single point calculations of NO-NN.
At the first step I'm doing the RHF calculations then default CCSD(T)-F12. 

The RHF calculation is working fine (the orbitals are saved according to output)  until the amplitudes for RCCSD(T)-F12 should be read from the 2102.2 orbitals record, and the calculation crushed with the error :


 Spin contamination <S**2-Sz**2-Sz>     0.00000000
  Reference energy                   -238.291419356158
  RHF-RMP2 correlation energy          -0.819430354594
 !RHF-RMP2 energy                    -239.110849710752
 (NB above energy spin projected)
 type of record                      2                  2102
                     4 RHF

 Starting RCCSD calculation

 ? Error
 ? Trying to restart amplitudes from a record that does not contain amplitudes
 ? The problem occurs in ccrest

 GLOBAL ERROR fehler on processor   0
 fehler 1 (0x1).
 PPIDD_Error: now exiting...


The similar errors occurred whatever method, basis set or molecule model I used in the every case when save,orbital procedure is on. 
There is always a problem with reading a orbital record. 
I'm using the : "molpro -W $WFUDIR" command in submission script provided by HPC Nottingham team and the wfu/scratch folders are created in every HPC user home folder... 
Please not that, I've not got above error when I'm using different HPC clusters, calculations is working flawlessly..  

Is it the problem with the Molpro 2012.1 installation/compilation or our HPC Nottingham hardware/software setup ?

Thank you for any tips or suggestion.

I attached the in/out put  I also pasted the input below.

***, CCSD-F12 presentation-NO-NN interactions



N1		0.0000000	0.6155223 1.9250245
O1		0.0000000	-0.5358858 1.9369759
N2		0.0000000	-0.5505092 -2.0630881
N3		0.0000000	0.5471118	-2.0744812




Best wishes

Lukasz Serafin

"I know that this defies the law of gravity, 
but, you see, I never studied
law. "    -Bugs Bunny
Lukasz M. Serafin
Postdoctoral Research Fellow
School of Chemistry, University of Nottingham
University Park,  Nottingham NG7 2RD
email: Lukasz.Serafin at nottingham.ac.uk
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