From chemistry-request@server.ccl.net Sat Mar 16 06:08:11 2002 Received: from igcar.ernet.in ([202.141.82.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2GB86p06341 for ; Sat, 16 Mar 2002 06:08:10 -0500 Received: from igcar.ernet.in (localhost.localdomain [127.0.0.1]) by igcar.ernet.in (8.9.3/8.9.3) with ESMTP id QAA25462 for ; Sat, 16 Mar 2002 16:42:45 +0530 Received: from [203.199.205.25] ([203.199.205.25]) by igcar.ernet.in (8.9.3/8.9.3) with SMTP id QAA25455 for ; Sat, 16 Mar 2002 16:42:40 +0530 Received: from [10.1.1.100] by [203.199.205.25] via smtpd (for mail.igcar.ernet.in [202.141.82.2]) with SMTP; 16 Mar 2002 11:08:49 UT Received: (from Urcl@localhost) by igcmail.igcar.ernet.in (8.9.3+Sun/8.9.1) id QAA11733 for chemistry@ccl.net; Sat, 16 Mar 2002 16:39:36 -0500 (GMT) X-Authentication-Warning: igcmail.igcar.ernet.in: Urcl set sender to vvenkat@igcar.ernet.in using -f >Received: from localhost by rcl.igcar.ernet.in (8.9.1b+Sun/SMI-SVR4) id QAA01878; Sat, 16 Mar 2002 16:37:55 -0500 (GMT) Date: Sat, 16 Mar 2002 16:37:55 -0500 (GMT) From: "V.Venkatesan" X-Sender: vvenkat@rcl To: chemistry@ccl.net Subject: NBO Vs geometry optimization Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII HELLO FRIENDS I HAVE TRIED TO OPTIMIZE GEOMETRY COUPLED WITH NBO 'NOSTAR' OPTION IN G94W PACKAGE. I GOT THE FOLLOWING PART MESSAGE FROM OUTPUT: NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH NUMERICALLY ESTIMATING GRADIENTS ITERATION 0 VARIABLE 24 STEP 1 WHAT IT MEANS? FURTHER,THE GIVEN INTIAL Z-MATRIX HAVE NO CHANGE WITH THE FURTHER GIVEN Z-MATRIX.IS IT REALLY DOING THE OPTIMIZATION ?. ALSO NOT SHOWN THE FOLLOWING TYPE MESSAGE AS USUALLY SHOWN IN OPTIMIZATION WITHOUT NBO : Item Value Threshold Converged? Maximum Force .017972 .000450 NO RMS Force .006380 .000300 NO Maximum Displacement .097206 .001800 NO RMS Displacement .026992 .001200 NO Predicted change in Energy=-2.108236E-03 MY FORMAT OF INPUT: %MEM=8000000 %CHK=E:\ch2ome2\opt\tghndo1.chk #N HF/6-31++G** POP=NBODEL OPT 0,1 --------- -------------- $NBO $END $DEL NOSTAR $END CAN YOU HELP FOR THIS PURPOSE? ******************************************************************************* NAME:V.VENKATESAN ADDRESS:MATERIALS CHEMISTRY DIVISION RADIOCHEMICAL LABORATORY INDIRA GANDHI CENTRE FOR ATOMIC RESEACH KALPAKKAM-603102 TAMILNADU INDIA E-MAIL ID:vvenkat@igcar.ernet.in *******************************************************************************