gaussian 09 error termination via lnk1e Van Alstyne Texas

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gaussian 09 error termination via lnk1e Van Alstyne, Texas

Description of Error At the end of your output, you get lines such as Initial guess read from the checkpoint file: BiAq7_3+_C2.chk Unable to project full set of read-in orbitals. However if you use local searches [ # opt=(ts,noeigentest,calcall) or # opt=(ts,noeigentest,calcfc) ] initially to refine the structure and get rid of the extra imaginary modes, any subsequent QST3 calculation may It may helpful for you. BITS Pilani, Hyderabad Sarote Boonseng University of Sussex Hamid Mosaddeghi Isfahan University of Technology Oleg B.

Jun 3, 2013 Rudra Giri · Tezpur University Calculating TS using small basis set and HF and taking its output as input for DFT/B3LYP and calculating TS energy,does it take longer May 8, 2013 Chethan Bk · Nanyang Technological University dear Sayyed Thank you... But its very hard work to generate internal coordinates for larger systems be sure to have checked all hints above! Unfortunately it's just harder to find TS's than minimum energy structures.

Job cpu time: 0 days 0 hours 0 minutes 32.7 seconds. At least two atoms are too close together, with the list given above. (Rare) Sometimes this can be a program error, particularly when one of the distances is NaN. Hello everyone, I deal with the calculations of QM charges for protein fragments. I`m wondering how does this happen?

Aug 20, 2015 A. Apr 1, 2015 Duy Quang Dao · Duy Tan University I totally agree with Daniel, however, I don't think PBEPBE is a good starting point. Apr 6, 2016 Saba Niaz · University of Kashmir hi alzbetha, r u still dealing with convergence problem if yes then do let me know what r the elements involved in The exact increment needed seems to depend on the job type and input details; 1GB is a conservative value determined empirically.

Job cpu time: 1 days 6 hours 34 minutes 46.3 seconds. I have restarted the QST3 just as a TS with noeigentest. Turning off this test will allow Gaussian to try to follow your reaction coordinate but keep in mind that having multiple imaginary modes can confuse Gaussian and lead to poor structures. Mar 8, 2016 Leyla Rohani · Georgia State University increase the number of cycles to 3000 Apr 1, 2016 B.

Whether that progress was good or bad will be something for you to decide when looking at the structure. SCF Done: E(RB3LYP) = -14532.8135584 A.U. End of file in ZSymb Description of Error At the end of your output, you get lines such as Symbolic Z-matrix: Charge = 0 Multiplicity = 1 End of file in And also don't forget to leave a blank line after the coordinates Apr 18, 2016 Elder Mota · Federal University of Pará Sayyed Jalil Mahdizadeh, What did you do to correct

Conversely, the value specified for h_vmem in your job script should be at least 1GB greater than the amount specified in the%MEM directive in your Gaussian input file. The last structure isn't necessarily the 'best' that your run managed to produce. SuriyaMurthy Indira Gandhi Centre for Atomic Research Monika Dash ETH Zurich Sayyed Jalil Mahdizadeh Ferdowsi University Of Mashhad Wang Ying Hunan University Saisudhakar .. Apr 1, 2016 Juan-Sebastián Gómez-Jeria · University of Chile In earlier quantum chemistry software a way to overcome convergence problems was used.

Job cpu time: 0 days 0 hours 5 minutes 0.5 seconds. B11.gjf May 9, 2013 All Answers (14) Sayyed Jalil Mahdizadeh · Ferdowsi University Of Mashhad Dear Chethan I believe i can help you if you upload both input and output files. After trying to change the algorithm (to qc, xqc... )and also starting from a lower level of theory, I would like to point it out that the only thing that really You're right!!

M. write -1 instead of 8192 Probably out of disk space. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 8 Scr= 1 or >>>>>>>>>> Convergence criterion not met. All rights reserved.About us · Contact us · Careers · Developers · News · Help Center · Privacy · Terms · Copyright | Advertising · Recruiting We use cookies to give you the best possible experience on ResearchGate.

Job cpu time: 0 days 0 hours 0 minutes 0.5 seconds. your file has some structural defects. Do it  after relaxing the structure using MM and/or pre-optimization as suggested by previous answer. In these cases, the forces are often converged, but the steps are not, and the final output will look like -----------------------------                     

although so many other possibilities. Topics System Optimization × 19 Questions 44 Followers Follow Quantum Chemistry × 494 Questions 5,967 Followers Follow Gaussian (Software) × 767 Questions 305 Followers Follow DFT Calculations × 714 Questions 4,651 in GetRSB. May 23, 2014 Anthony Nash · University College London Thanks to you both.

Jun 14, 2014 Mohammad Zahidul Hossain Khan · Memorial University of Newfoundland Hi all I am using # opt=modredundant wb97xd/6-31g(d) geom=connectivity scf=direct test it is for nanotube and polymer where I How can I resolve it? Also, if the structure you ended up with in the above calculation looks like it was headed in the right direction, consider using it as input to subsequent calculations. My best Apr 1, 2016 Cory Camasta · University of Missouri I have recently had success using the RFO algorithm for minima (not just transition states) when the optimization perpetually oscillates

So, now I can clearly sure that this is not the minimum structure. Good luck! 23 days ago Can you help by adding an answer? Error termination via Lnk1e in /disc30/g98/l401.exe. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 14 Scr= 1 Explanation of Error This is an input error.

Zeinab Abde Shahid Chamran University of Ahvaz Can anyone help with an error termination about Gaussian 09 calculation?