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A problem which caused some PBC calculations involving three-dimensional PBC and translation vectors having angles greater than 90 degrees to oscillate wildly in the SCF was corrected. Date: Tue, 06 Jun 2006 16:53:56 +0800 Sent to CCL by: =?big5?B?vkcgqXmp+g==?= [] Hi, Please check the output file of your calculation. You can edit your com file with any text editor and change nan with some numbers. Note that g tensors are also available from NMR calculations.

This caused jobs to fail on machines which check for a divide by zero. Variable index of 3000 on card XXX is out of range, NVar=XX Description of Error At the end of your output, you get lines such as Variable index of 3000 on In some cases Gaussian uses a placeholder polarization functions with zero exponent. To run the Gaussian03 version of the utility, add the prefix 'g03' to the utility name.

Attempt to redefine unrecognized symbol "XXXXX" At the end of your output, you get lines such as O2WXC 90. You have had a change in point group, and you specified iop(2/15=4,2/16=2,2/17=7) to try to avoid program crashing. Unable to project read-in occupied orbitals. The PBC=NCellMin=N option did not always increase the number of cells considered to at least N.

Barone, J. You can also check molpro MO energies, and alter accordingly! Error termination via Lnk1e in /disc30/g98/l202.exe. To load molpro 2010 version, please do not load any other packages. (so get rid of the "module load" lines in your ~/.profile) 2.

If the title line is forgotten when using geom=modify, then it interprets the charge multiplicity line (in the above example, "-2 1") as the title, and then tries to interpret the Job cpu time: 0 days 3 hours 46 minutes 57.4 seconds. The MaxStep=n option with ADMP (page 36) and BOMD (page 44) is incorrect. Note also that giving excessive memory doesn't necessarily help.

OVGF calculations had been incorrectly defaulting to a different approximation. A few pages above, you get a line such as Maximum Force 0.020301 0.000450 NO RMS Force 0.007068 0.000300 NO Maximum Displacement 0.078972 0.001800 NO RMS Displacement 0.023716 0.001200 NO Predicted Change in point group or standard orientation Description of Error At the end of your output, you get a line such as Stoichiometry CdH14O7(2+) Framework group C2[C2(CdO),X(H14O6)] Deg. Erroneous write.

Description of Error At the end of your output, you get lines such as Problem with the distance matrix. Termination during basis set initialization with the EPR-III basis set was fixed. I am attempting to optimise the geometry of the ionic product of a gas-phase reaction, using Gaussview 5 as a GUI for Gaussian 09 and the default settings for the program. include in molpro can only reads certain number of lines, so, you can translate all basis into one file and ecp into another file, then include both of them in the

Bugs Fixed in Revision B.04 A problem with giving users access to the Gaussian 03 directories via a secondary group has been fixed. The TPSSTPSS and BMK functionals have been added. This can happen when trying to optimize diatomics and you start off with too large a distance. newsgator Bloglines iNezha Archives October 2007 July 2007 June 2007 May 2007 July 2007 M T W T F S S « Jun Oct » 1 2345678 9101112131415 16171819202122 23242526272829

However, we tried Gaussian 09 Rev. Gaussian quits these calculations because it thinks the initial structure is too far away from a TS and would waste your time to continue with. Best regards M Jelill ****************************************** ****************************************** Mahmud Jelill Center for Quanrum Life Science and, Graduate School of Science, Hiroshima University, Kagamiyama 1-3-1 ,Higashi Hiroshima, =20 Hiroshima=20 Japan, 739-8526 ****************************************** ****************************************** ------=_NextPart_000_000D_01C685A9.6A824F90 Penyusunan koordinatmolekul 2.2.

can anyone help the end of the file it is showing like this Error termination via Lnk1e in /sware/g09/l502.exe May 1, 2016 Csongor Matyas · Memorial University of Newfoundland I don't Limitations on the maximum length of file names to utilities such as c8603, freqchk, formchk, and unfchk have been increased to 1024 characters. Convergence failure -- run terminated Description of Error At the end of your output, you get a line such as >>>>>>>>>> Convergence criterion not met. Fixing the Error The geometry optimization converged, but Gaussian couldn't convert back to the input z-matrix.

C.01: A wrong coefficient in the B1B95 hybrid functional. molpro 2010.1_nf2 is a placeholder, do not use it. Interestingly, one of the unsuccessful TS optimisations did yield the correct vibration, but a long with several others (so not a saddle point). It will create worse initial guess and cause this problem. 3. … Error termination in NtrErr: NtrErr Called from FileIO.

Apr 24, 2015 Massimiliano Arca · UniversitĂ  degli studi di Cagliari Look at you output file and take note of the number of basis functions you're using (which depends on the number PBC jobs now print out the distance matrix with all atoms translated to the central cell. energies, ). All others should be run with %NProcShared=2 (or 1).

The default iterative diagonalization method for large CASSCF active spaces was changed from Lanczos to Davidson, which is more reliable (page 50). Retrieved from "" Search Quick Links Cluster Status Ask Support Get an Account Back to main website User Support User Guide Job Control Data Policies Storage System Software Modules Memory Management Please provide me updated and latest solutions for this problem. Contrary to what is stated in the manual on page 179, Polar=EnOnly is required to compute hyperpolarizabilities for DFT methods.

Steps Step-Size -------- ----------- --------- --------- Variable 1 has invalid number of steps -1. C. cubman Manipulates Gaussian-produced cubes of electron density and electrostatic potential (allowing them to be added, subtracted, and so on).