[Debichem-devel] Bug#641474: psi3 fails using basis sets cc-pVNZ with N > 5

Georg ml at colle-online.de
Tue Sep 13 16:30:26 UTC 2011


Package: psi3
Version: 3.4.0-2
Severity: important

Here is the content of an example input file:

% 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
cscf
PSIO_ERROR: Can't find TOC Entry SO-basis Overlap Ints
PSIO_ERROR: unit = 35
PSIO_ERROR: 13 (no such TOC entry)

Command cscf has returned a fail status.

.... and, at last, the corresponding output file:

******************************************************************************
PSI3 started on cohg at Tue Sep 13 18:16:43 2011

    -----------------------------------------------------------------------
            PSI3: An Open-Source Ab Initio Electronic Structure Package
                                Version 3.4 Alpha

    T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
    M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
    and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
    -----------------------------------------------------------------------

PSI3 will perform a RHF SCF energy computation.

The following programs will be executed:

 input
 cints
 cscf
 psiclean

******************************************************************************
INPUT tstart called on cohg
Tue Sep 13 18:16:43 2011

                                --------------
                                    INPUT
                                --------------

  LABEL       = cc-pV7Z SCF H2
  SHOWNORM    = 0
  PUREAM      = 0
  PRINT_LVL   = 1

  Parsed basis sets from /usr/share/psi/pbasis.dat
Coordinates after reading z-matrices

           1           2           3

    1   0.0000000   0.0000000   0.0000000
    2   0.0000000   0.0000000   1.4099435

  -Geometry before Center-of-Mass shift (a.u.):
   Atom            X                  Y                   Z
  ------   -----------------  -----------------  -----------------
    H         0.000000000000     0.000000000000     0.000000000000
    H         0.000000000000     0.000000000000     1.409943457339


  -Rotational constants (cm-1) :
    A = **********  B =   60.09463  C =   60.09463
    It is a linear molecule.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
   Atom            X                  Y                   Z
  ------   -----------------  -----------------  -----------------
    H         0.000000000000     0.000000000000    -0.704971728669
    H         0.000000000000     0.000000000000     0.704971728669


  -SYMMETRY INFORMATION:
    Computational point group is D2h
    Number of irr. rep.      = 8
    Number of atoms          = 2
    Number of unique atoms   = 1


  -BASIS SETS:

   -Basis set on unique center 1:
      ( (S (  2762.51614000     0.00002200)
           (  1211.85844000     0.00000600)
           (   531.61712000     0.00009440)
           (   233.20938600     0.00017940)
           (   102.30411300     0.00058450)
           (    44.87868890     0.00155910)
           (    19.68734840     0.00438830)
           (     8.63643073     0.01208630) )
        (S (     3.78862274     1.00000000) )
        (S (     1.66199008     1.00000000) )
        (S (     0.72908052     1.00000000) )
        (S (     0.31983248     1.00000000) )
        (S (     0.14030386     1.00000000) )
        (S (     0.06154839     1.00000000) )
        (P (     8.15364800     1.00000000) )
        (P (     3.86227500     1.00000000) )
        (P (     1.82950800     1.00000000) )
        (P (     0.86661400     1.00000000) )
        (P (     0.41050300     1.00000000) )
        (P (     0.19445000     1.00000000) )
        (D (     6.03483300     1.00000000) )
        (D (     3.05695800     1.00000000) )
        (D (     1.54850900     1.00000000) )
        (D (     0.78440100     1.00000000) )
        (D (     0.39734000     1.00000000) )
        (F (     5.89474000     1.00000000) )
        (F (     2.90294000     1.00000000) )
        (F (     1.42959000     1.00000000) )
        (F (     0.70402000     1.00000000) )
        (G (     4.62267400     1.00000000) )
        (G (     2.17112600     1.00000000) )
        (G (     1.01971000     1.00000000) )
        (H (     4.22370600     1.00000000) )
        (H (     1.70506000     1.00000000) )
        (I (     3.41400000     1.00000000) )
       )


  -BASIS SET INFORMATION:
    Total number of shells = 56
    Number of primitives   = 35
    Number of AO           = 420
    Number of SO           = 280

    Irrep    Number of SO
    -----    ------------
      1           50
      2           22
      3           34
      4           34
      5           22
      6           50
      7           34
      8           34

  -Contraction Scheme:
    Atom     All Primitives // Unique Primitives // Shells
    ----     ---------------------------------------------
       1      14s 6p 5d 4f 3g 2h 1i //  14s 6p 5d 4f 3g 2h 1i //  7s 6p 5d 4f
3g 2h 1i
       2      14s 6p 5d 4f 3g 2h 1i //  14s 6p 5d 4f 3g 2h 1i //  7s 6p 5d 4f
3g 2h 1i


  -Unique atoms in the canonical coordinate system (a.u.):
   Atom            X                  Y                   Z
  ------   -----------------  -----------------  -----------------
    H         0.000000000000     0.000000000000     0.704971728669


  -Geometry in the canonical coordinate system (a.u.):
   Atom            X                  Y                   Z
  ------   -----------------  -----------------  -----------------
    H         0.000000000000     0.000000000000    -0.704971728669
    H         0.000000000000     0.000000000000     0.704971728669


  -Geometry in the canonical coordinate system (Angstrom):
   Atom            X                  Y                   Z
  ------   -----------------  -----------------  -----------------
    H         0.000000000000     0.000000000000    -0.373055000000
    H         0.000000000000     0.000000000000     0.373055000000


  -Geometry in the reference coordinate system (a.u.):
   Atom            X                  Y                   Z
  ------   -----------------  -----------------  -----------------
    H         0.000000000000     0.000000000000    -0.704971728669
    H         0.000000000000     0.000000000000     0.704971728669


  --------------------------------------------------------------------------

    Nuclear Repulsion Energy (a.u.) =       0.709248299849

  -The Interatomic Distances in angstroms:

           1           2

    1   0.0000000
    2   0.7461100   0.0000000

    Note: To print *all* bond angles, out-of-plane
          angles, and torsion angles set print = 3


******************************************************************************
INPUT tstop called on cohg
Tue Sep 13 18:16:43 2011

user time   =       0.05 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
cints tstart called on cohg
Tue Sep 13 18:16:43 2011

                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------

  error: std::exception
******************************************************************************
cints tstop called on cohg
Tue Sep 13 18:16:43 2011

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
SCF tstart called on cohg
Tue Sep 13 18:16:43 2011


             ------------------------------------------

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------

  I think the multiplicity is 1.
  If this is wrong, please specify the MULTP keyword

  label        = cc-pV7Z SCF H2
  wfn          = SCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 7
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        0.7092482998485
  first run, so defaulting to core-hamiltonian guess

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  using buffered io, 34 buffers, each 6954272 bytes in size




-- System Information:
Debian Release: wheezy/sid
  APT prefers testing
  APT policy: (500, 'testing')
Architecture: amd64 (x86_64)

Kernel: Linux 3.0.0-1-amd64 (SMP w/2 CPU cores)
Locale: LANG=de_DE.UTF-8, LC_CTYPE=de_DE.UTF-8 (charmap=UTF-8)
Shell: /bin/sh linked to /bin/dash

Versions of packages psi3 depends on:
ii  libblas3gf [libblas.so.3gf]      1.2.20110419-2
ii  libc6                            2.13-18       
ii  libgcc1                          1:4.6.1-4     
ii  libgfortran3                     4.6.1-4       
ii  liblapack3gf [liblapack.so.3gf]  3.3.1-1       
ii  libstdc++6                       4.6.1-4       

psi3 recommends no packages.

psi3 suggests no packages.

-- no debconf information





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