From owner-nwchem-users@emsl.pnl.gov Mon May 19 14:45:51 2008 Received: from odyssey.emsl.pnl.gov (localhost.pnl.gov [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id m4JLjomn004674 for ; Mon, 19 May 2008 14:45:51 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m4JLjoZC004673 for nwchem-users-outgoing-0915; Mon, 19 May 2008 14:45:50 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 2.6 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgABAEORMUibuSyTfmdsb2JhbACBVpBbAQELBQIECRGcVw X-IronPort-AV: E=Sophos;i="4.27,511,1204531200"; d="scan'208";a="52930388" Message-ID: <4393.130.91.67.155.1211233545.squirrel@webmail2.unimore.it> Date: Mon, 19 May 2008 23:45:45 +0200 (CEST) Subject: [NWCHEM] geometry optimization and bsse From: "AGOSTINO MIGLIORE" To: nwchem-users@emsl.pnl.gov User-Agent: SquirrelMail/1.4.9a MIME-Version: 1.0 Content-Type: text/plain;charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Priority: 3 (Normal) Importance: Normal Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear NWChem users I am trying to run a geometry optimization with bsse. The input script is reported below, as well as the output, which ends with an error message. Thanks in advance for any help in understanding the reason of the error. Best Regards, Agostino Migliore scratch_dir /tmp/migliore/act_hh-tmp/ start act_hh memory 330 mb geometry monomer nocenter noautoz Fe 11.498000 4.868000 33.091999 C 12.018000 8.509000 33.394001 S 12.915000 6.951000 33.351002 H 11.237701 8.529418 34.168710 H 11.541487 8.745839 32.433389 H 12.710471 9.328785 33.618903 O 10.329000 3.285000 33.441002 O 10.384000 1.995000 32.757000 symmetry c1 end constraints fix atom 1:3 end basis noprint Fe library 6-31g* C library 6-31g* S library 6-31g* O library 6-31g* H library 6-31g* bqFe library Fe 6-31g* bqC library C 6-31g* bqS library S 6-31g* bqO library O 6-31g* bqH library H 6-31g* end set geometry monomer dft XC b3lyp iterations 10000 mult 6 vectors input atomic output act_hh.movecs sym off adapt off direct noio end driver maxiter 3000 end bsse mon first_hh 1 2 3 4 5 6 charge 1 input "dft\; mult 5\; end" input_wghost "dft\; mult 5\; end" mon second_hh 7 8 charge -1 input "dft\; mult 2\; end" input_wghost "dft\; mult 2\; end" end task dft optimize from the otuput file: Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -27.000000 -23.000000 51.000000 1 1 0 0 21.286517 -612.104032 -525.362328 1158.752876 1 0 1 0 10.035507 -311.368266 -274.695252 596.099025 1 0 0 1 62.567243 -1694.929017 -1444.820199 3202.316459 2 2 0 0 429.238223 -13928.419895 -12045.725682 26403.383799 2 1 1 0 214.758268 -7111.768304 -6316.955907 13643.482478 2 1 0 1 1331.865530 -38431.477588 -33007.919598 72771.262716 2 0 2 0 90.641512 -3801.726078 -3463.599318 7355.966907 2 0 1 1 628.960808 -19564.279559 -17271.403915 37464.644282 2 0 0 2 3891.634495-106417.160401 -90775.449660 201084.24 grad_act_at: invalid active atom 30 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html For further details see manual section: 1:1:grad_act_at: invalid active atom:: 30 grad_act_at: invalid active atom 30 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html For further details see manual section: 2:2:grad_act_at: invalid active atom:: 30 grad_act_at: invalid active atom 30 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html For further details see manual section: 3:3:grad_act_at: invalid active atom:: 30 NWChem DFT Gradient Module -------------------------- charge = 1.00 wavefunction = open shell ------------------------------------------------------------------------ grad_act_at: invalid active atom 30 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 57: task dft optimize ------------------------------------------------------------------------ ------------------------------------------------------------------------ ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html For further details see manual section: 0:0:grad_act_at: invalid active atom:: 30