From wojnow@tiger.chem.uw.edu.pl Mon Feb 19 07:20 EST 1996 Received: from tiger.chem.uw.edu.pl for wojnow@tiger.chem.uw.edu.pl by www.ccl.net (8.7.1/950822.1) id HAA11896; Mon, 19 Feb 1996 07:20:41 -0500 (EST) Received: from wojtek.chem.uw.edu.pl by tiger.chem.uw.edu.pl (AIX 3.2/UCB 5.64/4.03) id AA14416; Mon, 19 Feb 1996 13:18:35 -0600 Message-Id: <9602191918.AA14416@tiger.chem.uw.edu.pl> To: "chemistry@www.ccl.net" Subject: Localization and excitation in g92 Date: Mon, 19 Feb 96 13:24:14 -0500 From: Wojtek X-Mailer: E-Mail Connection v2.5.03 Content-Type: text Content-Length: 1806 Status: RO -- [ From: Wojtek * EMC.Ver #2.5.02 ] -- Dear Neters ! I'd like to ask about a set of commands to realize following quantum- chemical calculations in Gaussian 92 : 1) to find a Hartree-Fock wave function for a molecule, 2) to localize a canonical orbitals , 3) to replace one localized occupied orbital with one localized virtual orbital and to calculate mean energy with such excited determinant. I have been obtained following results so far, using molecule of water as an example: 1)input: $RunGauss %Chk=water %mem=3000000 #p hf/6-31g pop=full scf=direct scfcon=6 test title 0 1 O1 h2 1 0.9572 h3 1 0.9572 h2 104.524 ******************* output: scf calculations, Molecular Orbital Coefficients for delocalized orbitals. 2)input: $RunGauss %Chk=water %mem=3000000 #p hf/6-31g guess=(read,local,only) pop=full scf=direct scfcon=6 test title 0 1 O1 h2 1 0.9572 h3 1 0.9572 h2 104.524 ************************** output: again delocalized orbitals (inspite of local command). 3)input: $RunGauss %Chk=water %mem=3000000 #p hf/6-31g guess=(read,alter) pop=full scf=direct scfcon=6 test title 0 1 O1 h2 1 0.9572 h3 1 0.9572 h2 104.524 2,6 ********************************* output: no output,bsh: 15588 Memory fault: A memory image file is created as "core". 4)input: $RunGauss %Chk=water %mem=3000000 #p hf/6-31g guess=only pop=full scf=direct scfcon=6 test title 0 1 O1 h2 1 0.9572 h3 1 0.9572 h2 104.524 ******************************* output: localized orbitals-why? 5)How to properly calculate H(i,i), where i-determinant with one excitation on localized orbital ? I would be very obliged for right sugestion -- Wojtek Nowaczek wojnow@tiger.chem.uw.edu.pl