From owner-nwchem-users@emsl.pnl.gov Fri Jan 7 17:10:28 2005 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id j081ASeM016327 for ; Fri, 7 Jan 2005 17:10:28 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id j081ARU8016326 for nwchem-users-outgoing; Fri, 7 Jan 2005 17:10:27 -0800 (PST) Date: Fri, 07 Jan 2005 17:06:15 -0800 From: David Pullman Subject: fock_pairs error To: nwchem-users@emsl.pnl.gov Message-id: <5.2.0.9.0.20050107164056.02491bf0@sciences.sdsu.edu> MIME-version: 1.0 X-Mailer: QUALCOMM Windows Eudora Version 5.2.0.9 Content-type: multipart/alternative; boundary="=====================_1904652024==.ALT" X-COS-MailScanner: Found to be clean X-MailScanner-SpamCheck: not spam, SpamAssassin (score=0.18, required 8, AWL 0.08, HTML_50_60 0.10, HTML_MESSAGE 0.00) X-MailScanner-From: dpullman@sciences.sdsu.edu Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk --=====================_1904652024==.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed Hi all, I'm trying to run an MP2 calculation on a van der Waals dimer, Ne-C2H2, using the d-aug-cc-pv5z basis set. The SCF module indicates I've exceeded an array dimension (the error is : fock_pairs: dimension failure 10001). After looking through some of the source code, I see there are a few dimensions with hard-wired limits of 10000. I'm wondering if increasing the value (to say 15000) of the following variables and re-compiling would work or whether some other variables need to be altered as well: tdim in src/ddscf/ao_replicated.F and max_pair_t in src/ddscf/fock_2e_task.F For completeness, here's the input file and the portion of the log file indicating the error. scratch_dir /export permanent_dir /home/dpullman/nwchem/nec2h2 geometry noprint units angstroms Ne 2.2876 3.0468 0.0000 C1 0.6016 0.0000 0.0000 C2 -0.6016 0.0000 0.0000 H1 1.6622 0.0000 0.0000 H2 -1.6622 0.0000 0.0000 symmetry c1 end basis spherical Ne library Ne d-aug-cc-pv5z C1 library C d-aug-cc-pv5z C2 library C d-aug-cc-pv5z H1 library H d-aug-cc-pv5z H2 library H d-aug-cc-pv5z end scf vectors atomic end mp2 tight end task mp2 energy -------- Here is the part of the output where the error occurs: Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Ne d-aug-cc-pv5z 33 163 8s7p6d5f4g3h C1 d-aug-cc-pv5z 33 163 8s7p6d5f4g3h C2 d-aug-cc-pv5z 33 163 8s7p6d5f4g3h H1 d-aug-cc-pv5z 25 105 7s6p5d4f3g H2 d-aug-cc-pv5z 25 105 7s6p5d4f3g Forming initial guess at 8.9s !! The overlap matrix has 18 vectors deemed linearly dependent with eigenvalues: 4.39D-09 2.34D-08 9.49D-08 1.11D-07 2.58D-07 2.86D-07 3.63D-07 3.97D-07 4.27D-07 4.33D-07 8.11D-07 8.60D-07 2.00D-06 2.22D-06 2.60D-06 5.74D-06 7.82D-06 9.03D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -204.89165672 fock_pairs: dimension failure 10001 ------------------------------------------------------------------------ --=====================_1904652024==.ALT Content-Type: text/html; charset="us-ascii" Hi all,
I'm trying to run an MP2 calculation on a van der Waals dimer, Ne-C2H2, using the d-aug-cc-pv5z basis set.  The SCF module indicates I've exceeded an array dimension (the error is : fock_pairs: dimension failure    10001). 
After looking through some of the source code, I see there are a few dimensions with hard-wired limits of 10000.  I'm wondering if increasing the value (to say 15000) of the following variables and re-compiling would work or whether some other variables need to be altered as well: tdim in src/ddscf/ao_replicated.F and max_pair_t in src/ddscf/fock_2e_task.F  For completeness, here's the input file and the portion of the log file indicating the error.

scratch_dir /export
permanent_dir /home/dpullman/nwchem/nec2h2

geometry noprint units angstroms
   Ne  2.2876  3.0468  0.0000
   C1  0.6016  0.0000  0.0000
   C2 -0.6016  0.0000  0.0000
   H1  1.6622  0.0000  0.0000
   H2 -1.6622  0.0000  0.0000
   symmetry c1
end

basis spherical
  Ne library Ne d-aug-cc-pv5z
  C1 library C d-aug-cc-pv5z
  C2 library C d-aug-cc-pv5z
  H1 library H d-aug-cc-pv5z
  H2 library H d-aug-cc-pv5z
end

scf
  vectors atomic
end

mp2
  tight
end

task mp2 energy
--------
Here is the part of the output where the error occurs:

 Summary of "ao basis" -> "ao basis" (spherical)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 Ne                      d-aug-cc-pv5z              33      163   8s7p6d5f4g3h
 C1                      d-aug-cc-pv5z              33      163   8s7p6d5f4g3h
 C2                      d-aug-cc-pv5z              33      163   8s7p6d5f4g3h
 H1                      d-aug-cc-pv5z              25      105   7s6p5d4f3g
 H2                      d-aug-cc-pv5z              25      105   7s6p5d4f3g



 Forming initial guess at       8.9s


 !! The overlap matrix has  18 vectors deemed linearly dependent with
    eigenvalues:
 4.39D-09 2.34D-08 9.49D-08 1.11D-07 2.58D-07 2.86D-07 3.63D-07 3.97D-07
 4.27D-07 4.33D-07 8.11D-07 8.60D-07 2.00D-06 2.22D-06 2.60D-06 5.74D-06
 7.82D-06 9.03D-06
 
 
      Superposition of Atomic Density Guess
      -------------------------------------
 
 Sum of atomic energies:        -204.89165672
 fock_pairs: dimension failure    10001
 ------------------------------------------------------------------------

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