Error In Initnf. Number Of Variables
me solve this problem on Optimization in excited state? Input for an optimization in excited state using TD DFT in guassian program in Cartesian co-ordinate gives me **ERROR IN INITNF. NUMBER OF VARIABLES ( 0) ** ** INCORRECT (SHOULD BE BETWEEN 1 AND 50)**, i changed to z-matrix and it gives me the following **ERROR IN INITNF. NUMBER OF VARIABLES ( 120) ** ** INCORRECT (SHOULD BE BETWEEN 1 AND 50)** Kindly suggest me something. Thanks in advance. Topics DFT Calculations × 713 Questions 4,650 Followers Follow Quantum Chemistry × 494 Questions 5,968 Followers Follow Jan 19, 2014 Share Facebook Twitter LinkedIn Google+ 0 / 0 All Answers (12) Imène Bayach · University of Malaya This problem is due usually when you put too much variables on the input structure. That is the limitation of current version algorithm, so to solve it, you must limit your variable max to 50. Jan 19, 2014 Oinam Romesh Meitei · Friedrich-Alexander-University of Erlangen-Nürnberg Thanks Imene Bayach Jan 20, 2014 Oinam Romesh Meitei · Friedrich-Alexander-University of Erlangen-Nürnberg Thanks for the suggestion Oleg Gadzhiev, Jan 20, 2014 Mer Mercurate · University of Illinois, Urbana-Champaign I got a similar error on Gaussian 09. Dr Oleg and other experts, could you please help!. The input file is as below for the optimization job seeking to simulate intermolecular gold-gold interaction. %nprocshared=8%mem=8GB%chk=Au2SCl.chk# opt b3lyp/gen geom=connectivity int=dkh2 iop(3/93=1) Au2SCl 0 1 Au 4.44430000 6.35180000 7.05260000 ...... ........ H 6.24270000 2.83410000 9.53310000 1 3 1.0 5 1.0 85 1.0... 172 173 174 175 176 177 178 179 180 181 182 183 184 C H P S Cl 06-31G*****(DZP DKH)Au 0S 8 1.00 14703222.86676416 0.0037526 2262824.6780320 0.0100581...........9.83940823 0.4153993 3.31580164 0.2818174F 1 1.00 0.8410348 1.0000000**** Feb 15, 2015 Mer Mercurate · University of Illinois, Urbana-Champaign Dear Dr Oleg, It seems that when i converted to z-matrix (unchecked the Cartesian coordinate while saving .com file from Gaussview), and specified opt=z-matrix, the error still persist. Please advise! Thank you very much. Feb 16, 2015 Mer Mercurate · University of Illinois, Urbana-Champaign Could you please have a look at the input below. The error i got was: ************************************************ ** ERROR IN INITNF. NUMBER OF VARIABLES ( 84) ** ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) ** ************************************************ Please advise! I am trying to put two Me2PAuCl molecule close and see if the aurophiric interaction can be simulated. Thank you! %nprocshared=8%mem=8GB%chk
Change coordinates from cartesians to Z-matrix, and http://www.slu.edu/~rmccull2/resources/Troubleshooting/Troubleshootingg03.html resubmit Problem: The input file indicates 8 processors, but when submitted the job is only allocated 1 processor. Solution: Starting from scratch, remake the input file and give it a different file name.
step size is present in the program, but the keyword is not properly connected. To use a reduced step size, use "IOp(1/8=N)", where N has the same meaning as the N in stepsize=N. Additionally, you should add the http://www.ccl.net/chemistry/resources/messages/2002/07/09.006-dir/ option "NoTrustUpdate" to the opt keyword. So, your input should contain "#p opt=(Redundant,CalcAll,TIGHT,notrustupdate) iop(1/8=1)"... Cheers, Laura http://ccl.net/chemistry/resources/messages/2012/03/13.015-dir/index.html --------------------------------------------------------------------------------- Laura Gregerson (Brovold) UCSD/SDSC MC-0505 9500 Gilman Dr. La Jolla, CA 92093-0505 (858)531-2172 fax: http://www.sdsc.edu/~lgregers/laura.html On Tue, 9 Jul 2002, Krzysztof Radacki wrote: > Dear all, > I have two question and one information concerning gaussian. > > 1) > I wanted to perform an optimization with possibly slowest changing > of geometry. The command line was as: > #P OPT=(Redundant,CalcAll,StepSize=1,TIGHT) INT=(GRID=99590) error in > > I got an error: > > QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. > #P OPT=(REDUNDANT,CALCALL,STEPSIZE=1,TIG > ' > > What's wrong? On p.129 of User's reference one can find description > of StepSize in Opt and I can't see why it shouldn't work. > > > > 2) > However calculation of IR was already sometimes discussed on CCL I > still have uneasy feeling. An example. > I have a molecule error in initnf. with trigonal bipiramide (D3h) structure. I know > however that minimum is distorted - both axial ligands are moved out > of Z-axis in direction of one equatorial ligand (f.e.: ax-ax angle 160) > and the equatorial are still co-planar (C2v). > (I hope that you can imagin it from my description). > > Now: If I would distorte D3h structure to C2v with ax-ax angle 175 deg > and optimized geometry with frozen ax-ax, should IR calculation have > a one imaginary freq. narrowing ax-ax angle or not? If it gives me no > Imag - hwat does it mean? > > One can find in books that vibrational analysis should be performed > only on stationary point - if not it's meaningless. What sense has it > if one makes such restriction? If I want to be sure that I'm in minimum > should I repaet all symmetry bounded calculation (like above D3h) > with NoSymm? > > > > 3) > Last week I wanted to calculated some quite complicated > molecules like CO or CCH2 and various level of theory. > Everything was fine with DFT and MP2 but the same inputs > didn't work for CCSD and CCSD(T). > The input like: > > %MEM=1000MB > %NPROC=2 > %SAVE > %CHK=CO-CCSD > > #P OPT=(CART,TIGHT) POP=FULL CCSD/6-311G(D,P) Gues=Read > > carbon monoxid > > 0 1 > C 0.000000000000 0.000000000000
gradients and Hessians of energy are calculated numerically. In this case you have to specify variables in your coordinates. To the best of my knowledge, only the PARAGAUSS program can calculate analytical 1st and 2nd order derivatives of DKH2. The best choice in Gaussian is ECP. Best, Wenli On Tue, Mar 13, 2012 at 9:09 AM, Ranjita Das ranjitadas.85() gmail.com
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