From owner-nwchem-users@emsl.pnl.gov Sat Aug 5 05:52:18 2006 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.6/8.13.6) with ESMTP id k75CqIqI026857 for ; Sat, 5 Aug 2006 05:52:18 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.6/8.13.6/Submit) id k75CqIvQ026856 for nwchem-users-outgoing-0915; Sat, 5 Aug 2006 05:52:18 -0700 (PDT) X-Ironport-SG: OK_Domains X-Ironport-SBRS: 3.5 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AQAAAHEv1ESKaQEBCQ4q X-IronPort-AV: i="4.07,214,1151910000"; d="scan'208"; a="3053716:sNHT22635081" Message-ID: <08d501c6b88d$f84ec850$12624084@ch.huji.ac.il> From: "David Danovich" To: "nwchem" References: <1692FA5FE0EBFD40B2B4097DAFEA887C224802@EMAIL02.pnl.gov> <070401c6b59a$72292d10$12624084@ch.huji.ac.il> Subject: [NWCHEM] problem with sawpped mcscf calculation Date: Sat, 5 Aug 2006 15:52:11 +0300 Organization: The Hebrew University MIME-Version: 1.0 Content-Type: text/plain; format=flowed; charset="iso-8859-1"; reply-type=response Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.3790.1830 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.3790.1830 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hello, I would like to carry out casscf(8,8) calculation of C8h8 molecule in D8h symmetry. As I understood it is impossible to use non abelian group in nwchem. So I am using d2h. As a first step I have done scf calculations in order to produce starting vector for casscf. I would like to do include in casscf only pi type orbitals. Because my molecule is planar it means I need to use only MOs with Pz AOs. Molecule has 28 occupied orbitals (MOs with Pz Aos is 25, 26, 27, 28). MOs with Pz AOs for unoccupied orbitals is 29, 39,40, 42. In order to use only Pz MOs I swapped orbitals 30 with 39, 31 with 40 and 32 with 42. Unfortunately it does not work. MCSCF module works if I do not have any swapping orbital. With swapped orbital I received error message after mictoiteration 1 Fortran STOP 334. May be somebody in the list can explain me what I am doing wrong. I am using nwchem for a first time but I have done such types of calculations with g03 and gamess-usa. It looks like I missed something in the input or I used swap keyword not correct. Thank you David Below you can see inputs for scf and casscf: start c8h8-sym-ano geometry symmetry group d2h C 0.000000 1.825570 0.000000 C 1.290873 1.290873 0.000000 C 1.825570 0.000000 0.000000 C 1.290873 -1.290873 0.000000 C 0.000000 -1.825570 0.000000 C -1.290873 -1.290873 0.000000 C -1.825570 0.000000 0.000000 C -1.290873 1.290873 0.000000 H 0.000000 2.916007 0.000000 H 2.061928 2.061928 0.000000 H 2.916007 0.000000 0.000000 H 2.061928 -2.061928 0.000000 H 0.000000 -2.916007 0.000000 H -2.061928 -2.061928 0.000000 H -2.916007 0.000000 0.000000 H -2.061928 2.061928 0.000000 end basis spherical H S 188.61445000 0.96390000000E-03 -0.13119000000E-02 0.24224000000E-02 28.276596000 0.74920000000E-02 -0.10345100000E-01 0.20338200000E-01 6.4248300000 0.37595400000E-01 -0.50495300000E-01 0.89639400000E-01 1.8150410000 0.14339500000 -0.20738550000 0.44229070000 0.59106300000 0.34863630000 -0.43508850000 0.57571440000 0.21214900000 0.43829740000 -0.24729700000E-01 -0.98028900000 0.79891000000E-01 0.16510660000 0.32252600000 -0.67215380000 0.27962000000E-01 0.21022900000E-01 0.70727540000 1.1417685000 H P 2.3050000000 0.11279020000 -0.21086880000 0.80675000000 0.41850750000 -0.59437960000 0.28236200000 0.47000770000 0.89688900000E-01 0.98827000000E-01 0.18262600000 0.86116340000 C S 50557.501000 0.55300000000E-04 -0.12000000000E-04 0.11900000000E-04 -0.15600000000E-04 7524.7856000 0.43430000000E-03 -0.94000000000E-04 0.92700000000E-04 -0.11400000000E-03 1694.3276000 0.23159000000E-02 -0.50280000000E-03 0.49890000000E-03 -0.67310000000E-03 472.82279000 0.98729000000E-02 -0.21476000000E-02 0.21180000000E-02 -0.25323000000E-02 151.71075000 0.35219500000E-01 -0.77942000000E-02 0.77784000000E-02 -0.10900300000E-01 53.918746000 0.10419380000 -0.23763400000E-01 0.23632800000E-01 -0.27780700000E-01 20.659311000 0.24127410000 -0.60023500000E-01 0.61630600000E-01 -0.95871300000E-01 8.3839760000 0.38401740000 -0.11539850000 0.11896800000 -0.12478060000 3.5770150000 0.30823710000 -0.15390090000 0.18806210000 -0.39324600000 1.5471180000 0.68305500000E-01 -0.14594600000E-01 -0.54030400000E-01 0.67960040000 0.61301300000 0.77820000000E-03 0.38958490000 -0.98141370000 1.1978690000 0.24606800000 0.99050000000E-03 972910000 -0.10967580000 -1.8979520000 0.99087000000E-01 -0.89300000000E-04 0.18840600000 0.88473560000 -0.44614000000E-02 0.34680000000E-01 0.47100000000E-04 0.25857500000E-01 0.29649830000 1.0142148000 C P 83.333155000 0.12241000000E-02 -0.11444000000E-02 0.14669000000E-02 19.557611000 0.94389000000E-02 -0.89796000000E-02 0.14455300000E-01 6.0803650000 0.41774400000E-01 -0.37845600000E-01 0.46637300000E-01 2.1793170000 0.13183300000 -0.12927080000 0.23665370000 0.86515000000 0.27891190000 -0.37840220000 0.60887340000 0.36194400000 0.36686630000 -0.26921370000 -0.39177930000 0.15474000000 0.27905910000 0.29175420000 -0.87002290000 0.65429000000E-01 0.13804810000 0.54366980000 0.42005050000 0.22900000000E-01 0.34195000000E-01 0.26283080000 0.57994970000 C D 1.9000000000 0.98731200000E-01 -0.14550130000 0.66500000000 0.45296610000 -0.50768090000 0.23275000000 0.43624570000 -0.10156300000 0.81463000000E-01 0.27192500000 0.92519220000 end scf Vectors output c8h8-ano-movecs end task scf energy +++++++++++++++++++++ start c8h8-sym-ano-mcscf geometry symmetry group d2h C 0.000000 1.825570 0.000000 C 1.290873 1.290873 0.000000 C 1.825570 0.000000 0.000000 C 1.290873 -1.290873 0.000000 C 0.000000 -1.825570 0.000000 C -1.290873 -1.290873 0.000000 C -1.825570 0.000000 0.000000 C -1.290873 1.290873 0.000000 H 0.000000 2.916007 0.000000 H 2.061928 2.061928 0.000000 H 2.916007 0.000000 0.000000 H 2.061928 -2.061928 0.000000 H 0.000000 -2.916007 0.000000 H -2.061928 -2.061928 0.000000 H -2.916007 0.000000 0.000000 H -2.061928 2.061928 0.000000 end basis spherical H S 188.61445000 0.96390000000E-03 -0.13119000000E-02 0.24224000000E-02 28.276596000 0.74920000000E-02 -0.10345100000E-01 0.20338200000E-01 6.4248300000 0.37595400000E-01 -0.50495300000E-01 0.89639400000E-01 1.8150410000 0.14339500000 -0.20738550000 0.44229070000 0.59106300000 0.34863630000 -0.43508850000 0.57571440000 0.21214900000 0.43829740000 -0.24729700000E-01 -0.98028900000 0.79891000000E-01 0.16510660000 0.32252600000 -0.67215380000 0.27962000000E-01 0.21022900000E-01 0.70727540000 1.1417685000 H P 2.3050000000 0.11279020000 -0.21086880000 0.80675000000 0.41850750000 -0.59437960000 0.28236200000 0.47000770000 0.89688900000E-01 0.98827000000E-01 0.18262600000 0.86116340000 C S 50557.501000 0.55300000000E-04 -0.12000000000E-04 0.11900000000E-04 -0.15600000000E-04 7524.7856000 0.43430000000E-03 -0.94000000000E-04 0.92700000000E-04 -0.11400000000E-03 1694.3276000 0.23159000000E-02 -0.50280000000E-03 0.49890000000E-03 -0.67310000000E-03 472.82279000 0.98729000000E-02 -0.21476000000E-02 0.21180000000E-02 -0.25323000000E-02 151.71075000 0.35219500000E-01 -0.77942000000E-02 0.77784000000E-02 -0.10900300000E-01 53.918746000 0.10419380000 -0.23763400000E-01 0.23632800000E-01 -0.27780700000E-01 20.659311000 0.24127410000 -0.60023500000E-01 0.61630600000E-01 -0.95871300000E-01 8.3839760000 0.38401740000 -0.11539850000 0.11896800000 -0.12478060000 3.5770150000 0.30823710000 -0.15390090000 0.18806210000 -0.39324600000 1.5471180000 0.68305500000E-01 -0.14594600000E-01 -0.54030400000E-01 0.67960040000 0.61301300000 0.77820000000E-03 0.38958490000 -0.98141370000 1.1978690000 0.24606800000 0.99050000000E-03 972910000 -0.10967580000 -1.8979520000 0.99087000000E-01 -0.89300000000E-04 0.18840600000 0.88473560000 -0.44614000000E-02 0.34680000000E-01 0.47100000000E-04 0.25857500000E-01 0.29649830000 1.0142148000 C P 83.333155000 0.12241000000E-02 -0.11444000000E-02 0.14669000000E-02 19.557611000 0.94389000000E-02 -0.89796000000E-02 0.14455300000E-01 6.0803650000 0.41774400000E-01 -0.37845600000E-01 0.46637300000E-01 2.1793170000 0.13183300000 -0.12927080000 0.23665370000 0.86515000000 0.27891190000 -0.37840220000 0.60887340000 0.36194400000 0.36686630000 -0.26921370000 -0.39177930000 0.15474000000 0.27905910000 0.29175420000 -0.87002290000 0.65429000000E-01 0.13804810000 0.54366980000 0.42005050000 0.22900000000E-01 0.34195000000E-01 0.26283080000 0.57994970000 C D 1.9000000000 0.98731200000E-01 -0.14550130000 0.66500000000 0.45296610000 -0.50768090000 0.23275000000 0.43624570000 -0.10156300000 0.81463000000E-01 0.27192500000 0.92519220000 end mcscf active 8 actelec 8 multiplicity 1 symmetry 1 vectors input c8h8-ano-movecs output c8h8-mcscf-ano.movecs lock swap 30 39 31 40 32 42 end task mcscf energy ________________________________________________________________ Dr. David Danovich, Department of Organic Chemistry, The Hebrew University, Edmond J. Safra Campus - Givat Ram, 91904 Jerusalem, Israel http://yfaat.ch.huji.ac.il/david.html, david.danovich@huji.ac.il FAX:(+972)-2-6584033, Phone:(+972)-2-6586934(w), Mobile:(+972)-544-768669