From owner-chemistry@ccl.net Wed May 20 12:20:01 2009 From: "nadia boutabba n_boutabba()yahoo.fr" To: CCL Subject: CCL:G: summary:response to end of Minotr Frequency-dependent Message-Id: <-39345-090520121712-2580-lNRRgAoSyrTgHw28gOE41w#,#server.ccl.net> X-Original-From: "nadia boutabba" Date: Wed, 20 May 2009 12:17:08 -0400 Sent to CCL by: "nadia boutabba" [n_boutabba]^[yahoo.fr] Dear ccl memberes, I summarize the response I got as I promised. Here is my question or message that I send: NADIA BOUTABBA n_boutabba|-|yahoo.fr wrote: > Sent to CCL by: "NADIA BOUTABBA" [n_boutabba]![yahoo.fr] > Dear all, > I am studying weak chemical bond with dft. the optimization is terminated successfully but in my log file there is this message " End of Minotr Frequency-dependent properties file > 721 does not exist".i used geom=check guess =read > to optimize in (3-21G,6-31G,6-31G*,6-31+G*,6-31++G**) > the optimization terminated by "Normal termination of gaussian" > but still including " End of Minotr Frequency-dependent properties file 721 does not exist".when i try to optimize* > in 6-311++G** i have the error no lower point found. ccl memberes'message said that this is a problem of memory , > please how to solve it?here is my file.com > %Nproc=8 > %mem=200MW > %Chk=trife > %save > %rwf=r1,240mw,r2,240mw,r3,240mw,r4,240mw,r5,240mw,r6,240mw,r7,240mw,r8,-1 > # Bvwn5/3-21G IOp(5/45=10000200) IOp(5/46=07200800) IOp(5/47=00001000) > pop=none opt=calcall nosymm > fer > 0,3 > Fe > C 1 cfe2 c 1 cfe3 2 cfec3 o 2 oc4 1 ocfe4 3 dih4 o 3 oc5 2 occ5 1 dih5 c 1 cfe6 2 cfec6 3 dih6 o 6 oc7 1 ocfe7 3 dih7 > cfe2=1.78686445 > cfe3=1.78692725 > cfec3=133.97875779 > oc4=1.17849842 > ocfe4=180.96729287 > dih4=-0.32103779 > oc5=1.17849536 > occ5=132.9476645 > dih5=-179.8686489 > cfe6=3.19044568 > cfec6=112.98717548 > dih6=180.0 > oc7=1.17840768 > ocfe7=0.01275558 > dih7=0.0 > > > Nadia boutabba > 3902,college station 1310 > Texas,77801 > tel +001-979-402-7688 > > Here is the response I got: Dear Nadia, Please notice that for weak chemical bonds dispersion interactions (vdW) are important, and they are not correctly described by the DFT method. Try Q-Chem for free: www.q-chem.com which has a few vdW methods. Please let me know if you have any questions, I will be happy to help. Regards, Marek ---------------------- Dr. Marek Freindorf Marketing/Applications Q-Chem Inc. here is the response I got from Dr lisa Perez from texas A1M university Dear Nadia, I noticed that you have set the number of processors to 8 but only allocate 200MW of memory. The system that you are looking at is quite small and even with the largest basis set is not going to parallelize well past 2 cpus so, asking for 8 is probably slowing your calculation down. Also, for dft calculations, it is a good rule of thumb to ask for approximately 1gb/processor so, for a 2 processor calculation you should ask for 2gb of memory. Why are you running a calcall? Do you have problems with the optimization without the calcall? A calcall performs a frequency calculation at every geometry optimization step which is very expensive! My suggestion: use %Nproc=2 %mem=1900mb and you shouldn't need to split your read write files unless there is some restriction of 240mw for a file size on your machine. One more thing. I would be very careful using scf=qc for iron, you can easily end up converging to an excited state. Normally, you need to hand manipulate iron containing compounds and use finesse to get what you want instead of brute force. :) Try the new processor and memory settings 1st and see how it goes. Sincerely, Thank you From owner-chemistry@ccl.net Wed May 20 13:11:00 2009 From: "David A. Case case:_:biomaps.rutgers.edu" To: CCL Subject: CCL: Summer School on Biomolecular Modeling and Structure Prediction Message-Id: <-39346-090520095050-18605-2hOr27a7oHdOIwV9IU7jjQ^_^server.ccl.net> X-Original-From: "David A. Case" Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Wed, 20 May 2009 08:50:14 -0400 MIME-Version: 1.0 Sent to CCL by: "David A. Case" [case{=}biomaps.rutgers.edu] There are still openings available for a summer school on Biomolecular Simulation and Structure Prediction, to be held in San Diego Aug. 4-7, 2009. For information and application forms, please visit: http://ctbp.ucsd.edu/summer_school09/ ...dave case From owner-chemistry@ccl.net Wed May 20 14:08:00 2009 From: "mohamed aish mhmdaish*|*yahoo.com" To: CCL Subject: CCL:G: spin kinetic energy density values for meta-GGA Message-Id: <-39347-090520140525-18760-SJ35gl5Imeg2A5y1+np5eA!^!server.ccl.net> X-Original-From: mohamed aish Content-Type: multipart/alternative; boundary="0-1101985009-1242842710=:17950" Date: Wed, 20 May 2009 11:05:10 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: mohamed aish [mhmdaish++yahoo.com] --0-1101985009-1242842710=:17950 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear All;=0AWe can print out the exchange and=0Acorrelation energies in G03= by using Iop(5/33=3D1) and Iop(3/33=3D5). To do only=0Acoulomb and skip ex= change correlation, we usually use Iop(3/74=3D-1). Now the=0Aquestion: Is t= here any possible to print out the spin kinetic energy density=0Avalues for= meta-GGA in G03?=0A =0AThanx=0A=0A=0A --0-1101985009-1242842710=:17950 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
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D= ear All;

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We ca= n print out the exchange and=0Acorrelation energies in G03 by using Iop(5/3= 3=3D1) and Iop(3/33=3D5). To do only=0Acoulomb and skip exchange correlatio= n, we usually use Iop(3/74=3D-1). Now the=0Aquestion: Is there any possible= to print out the spin kinetic energy density=0Avalues for meta-GGA in G03?=

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=0A=0A

Thanx

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=0A=0A --0-1101985009-1242842710=:17950-- From owner-chemistry@ccl.net Wed May 20 16:45:01 2009 From: "Marian Olaru om2006]![chem.ubbcluj.ro" To: CCL Subject: CCL: gas-phase acidity Message-Id: <-39348-090520160708-2961-lWH5YcGkJhbc1LcamlUB4A|*|server.ccl.net> X-Original-From: "Marian Olaru" Date: Wed, 20 May 2009 16:07:00 -0400 Sent to CCL by: "Marian Olaru" [om2006#chem.ubbcluj.ro] Hi there, I am a 2nd year student and recently I was given a task: to calculate the gas phase acidity for different protons of a molecule (more exactly I want to see which proton leaves from the molecule more easily). In order to do that I optimized the molecule and I did a frequencies calculation using Gammes software. The problem is that from the literature I read so far on the subject I do not understand exactly how I can calculate the gas phase acidity. Please give me some detailed information about the equations and principles used to calculate this gas phase acidity, and/or some books or articles suggestions for studying. Thank you.