Your message dated Sun, 04 May 2025 11:07:39 +0000 with message-id <[email protected]> and subject line Bug#1104559: Removed package(s) from unstable has caused the Debian Bug report #641474, regarding psi3 fails using basis sets cc-pVNZ with N > 5 to be marked as done.
This means that you claim that the problem has been dealt with. If this is not the case it is now your responsibility to reopen the Bug report if necessary, and/or fix the problem forthwith. (NB: If you are a system administrator and have no idea what this message is talking about, this may indicate a serious mail system misconfiguration somewhere. Please contact [email protected] immediately.) -- 641474: https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=641474 Debian Bug Tracking System Contact [email protected] with problems
--- Begin Message ---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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--- Begin Message ---Version: 3.4.0-6+rm Dear submitter, as the package psicode has just been removed from the Debian archive unstable we hereby close the associated bug reports. We are sorry that we couldn't deal with your issue properly. For details on the removal, please see https://bugs.debian.org/1104559 The version of this package that was in Debian prior to this removal can still be found using https://snapshot.debian.org/. Please note that the changes have been done on the master archive and will not propagate to any mirrors until the next dinstall run at the earliest. This message was generated automatically; if you believe that there is a problem with it please contact the archive administrators by mailing [email protected]. Debian distribution maintenance software pp. Thorsten Alteholz (the ftpmaster behind the curtain)
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