Molcas Forum

Coen

Member

Registered: 2016-01-18

Posts: 3

[SOLVED] running CHT3

I suppose I am missing something basic, but I can't find out what I'm doing wrong in the following input for a CCSD(T) calculation on a small closed-shell molecule

&GATEWAY 
 coord=acetic.xyz
 basis=ano-rcc-vdz
&SEWARD ; Medium Cholesky
&SCF 
&MBPT2
&CHCC
&CHT3

The job ends with an rc=-1 (Unknown) error:

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module CHT3 with 4000 MB of memory
                                              at 14:22:01 Mon Jan 18 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
     Cholesky Based Closed-Shell (T) code
 
 --------------------------------------------------
 Frozen Orbitals                   :         0
 Occupied Orbitals                 :        16
 Virtual Orbitals                  :        28
 Total number of Cholesky Vectors  :       321
 --------------------------------------------------
 Large Virtual Segmentation        :         2
 --------------------------------------------------
 Generate Triples Scratch Files?        :   Yes
 Stop after Scratch Files generation?   :   No 
 --------------------------------------------------
 Calculating full loop A                
 Calculating full loop B                
 --------------------------------------------------
 Lun Number for Aux. Matrixes      :        13
 BLAS/FTN Matrix Handling          :         1
 Start from RstFil ?               :        No 
 Print level                       :         1
 --------------------------------------------------
 
 
 Memory available for (T) calc =     471859079 in r*8 Words   3600.0 Mb  3.5 Gb
 Serial run
--- Stop Module:  cht3 at Mon Jan 18 14:22:01 2016 /rc=                    -1 (Unknown) ---

I'm using molcas 8.0 servive pack 1, compiled with ifort version 13.1.0. I suppose this should also work on a serial node, isn't it?

All the best,
Coen

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,202

Re: [SOLVED] running CHT3

For some reason CHT3 doesn't like the previous MBPT2. Try with only SCF+CHCC+CHT3. I'd also file a bug report if I were you

Coen

Member

Registered: 2016-01-18

Posts: 3

Re: [SOLVED] running CHT3

Thanks, removing MBPT2 indeed did the job. I will prepare a bug report.