[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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