From owner-nwchem-users@emsl.pnl.gov Tue Apr 26 10:17:35 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 j3QHHYA5021917 for ; Tue, 26 Apr 2005 10:17:35 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id j3QHHYqC021915 for nwchem-users-outgoing; Tue, 26 Apr 2005 10:17:34 -0700 (PDT) Date: Tue, 26 Apr 2005 18:14:29 +0100 From: "B.D.Allen" Subject: NWChem 4.6 Failure of ECP frequency calculation To: nwchem-users@emsl.pnl.gov Message-id: <426C32E7@sws.ncl.ac.uk> MIME-version: 1.0 X-Mailer: InterChange (Hydra) SMTP v3.62 Content-type: text/plain; charset=ISO-8859-1 Content-transfer-encoding: 7bit X-WebMail-UserID: n7027418 X-Newcastle-MailScanner-Information: Please contact Postmaster@newcastle.ac.uk for more information X-Newcastle-MailScanner: Found to be clean X-Newcastle-MailScanner-From: n7027418@swsimap.ncl.ac.uk X-EXP32-SerialNo: 00104934 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi all I'm trying to run an initial transition state guess for a molecule with an ECP basis set ( input file below), but it keeps crashing with the following output : ...... HESSIAN: the one electron contributions are done in 151.7s HESSIAN: 2-el 1st deriv. term done in 291.0s HESSIAN: 2-el 2nd deriv. term done in 1054.2s stpr_wrt_fd_from_sq: overwrite of existing file: /usershared/n7027418/izod2//izod2-bound-n-inversion-guess.hess stpr_wrt_fd_dipole: overwrite of existing file /usershared/n7027418/izod2//izod2-bound-n-inversion-guess.fd_ddipole HESSIAN: the two electron contributions are done in 3170.7s NWChem CPHF Module ------------------ scftype = RHF nclosed = 67 nopen = 0 variables = 12931 num. vecs = 165 tolerance = 1.0D-04 max. iter = 100 WARNING: error on integrated density = 0.89D-06 greater than required accuracy of 0.10D-06 Iterative solution of linear equations No. of variables 12931 No. of equations 165 Maximum subspace 1650 Convergence 1.0D-04 Start time 8404.5 0:0:nga_add_patch:ga_dadd_patch: dup failed:: 0 1:1:nga_add_patch:ga_dadd_patch: dup failed:: 0 2:2:nga_add_patch:ga_dadd_patch: dup failed:: 0 3:3:nga_add_patch:ga_dadd_patch: dup failed:: 0 ........... Has anyone got any ideas. I've managed to get hessians for a B3LYP/6-31g calculation before (not this molecule), but it doesn't seem to work with ECP. I'm using NWChem 4.6 MPI version on an SGI Altix (Redhat Linux). Input : Title "bound-n-inversion-guess" charge 0 Start izod2-bound-n-inversion-guess scratch_dir /usershared/n7027418/izod2/ permanent_dir /usershared/n7027418/izod2/ geometry units angstrom Sn -0.932578 -1.250968 -0.944857 P -1.157696 1.236222 -1.059763 P 1.270366 -1.441771 0.307142 C 2.454353 -0.369633 -0.758906 C 3.354638 0.573432 -0.145355 C 4.200351 1.375888 -0.973136 C 4.178785 1.254570 -2.387274 C 3.303131 0.314202 -3.000603 C 2.455482 -0.486499 -2.186721 C 3.406512 0.780332 1.379973 N 4.754639 1.166019 1.891211 C 5.727585 0.048199 1.837327 C 4.685287 1.787016 3.232982 C -2.910585 1.427129 -0.296202 C -3.802156 2.320412 -0.972965 C -5.121725 2.565930 -0.496096 C -5.580682 1.905296 0.676770 C -4.713899 1.003977 1.354531 C -3.389100 0.753343 0.882188 C -2.526573 -0.239923 1.663770 N -2.655027 -1.696711 1.205228 C -4.009531 -2.196291 0.757482 C -1.675070 -2.715781 1.737284 C 1.751922 -3.204232 -0.340571 C -0.095884 2.105195 0.311650 H 0.961592 2.089817 -0.036235 H -5.783993 3.269205 -1.037663 H -3.443550 2.835120 -1.885503 H 5.438377 -0.812812 2.510741 H 5.802430 -0.338436 0.795605 H 6.735496 0.408802 2.151453 H -6.601974 2.088203 1.063921 H 3.019250 -0.139048 1.893474 H 4.275435 1.092465 4.025783 H 2.706978 1.607592 1.654551 H 5.704356 2.106997 3.555250 H 1.813698 -3.263022 -1.453795 H -5.071949 0.484990 2.266452 H 4.032233 2.690710 3.199341 H -0.147285 1.638385 1.324163 H -4.374530 -1.587142 -0.095738 H -1.530886 0.183025 1.913789 H 4.885727 2.086199 -0.475300 H -3.044723 -0.489580 2.623615 H -4.747290 -2.135225 1.598256 H -3.908302 -3.253741 0.428104 H 1.782023 -1.214707 -2.680991 H -0.639257 -2.331605 1.625554 H -1.885495 -2.930302 2.815657 H 4.841350 1.891005 -3.006603 H -1.769986 -3.659719 1.154696 H 2.737446 -3.503342 0.089421 H 0.978010 -3.931636 0.007222 H -0.430861 3.166623 0.386156 H 3.276509 0.206008 -4.101998 end basis Sn library sbkjc_vdz_ecp P library sbkjc_vdz_ecp C library sbkjc_vdz_ecp N library sbkjc_vdz_ecp H library 3-21g end ecp Sn library sbkjc_vdz_ecp P library sbkjc_vdz_ecp C library sbkjc_vdz_ecp N library sbkjc_vdz_ecp end dft mult 1 XC b3lyp iterations 60 mulliken end driver default maxiter 100 inhess 2 end task dft frequencies Thanks in advance Ben Allen Ben Allen Molecular Photonics Laboratory School Of Natural Sciences University Of Newcastle Upon Tyne Newcastle Upon Tyne NE1 7RU +44(0)191 2226485