How can I tell Gaussian to read coordinates as Cartesian?

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SUMMARY

The discussion centers on optimizing a crowded molecule with the chemical formula C60H52O18P4S4W2 using Gaussian 09 (g09.a02). The user encounters an error related to the internal coordinate system during a Berny optimization process, specifically noting that certain eigenvalues are zero, which indicates a problem with the optimization. The error message suggests that the initial geometry is not the issue, but rather the internal coordinate system setup is flawed, leading to termination of the job after over two days of computation.

PREREQUISITES
  • Familiarity with Gaussian 09 software for computational chemistry.
  • Understanding of molecular optimization techniques, particularly Berny optimization.
  • Knowledge of Cartesian coordinates in the context of molecular geometry.
  • Basic grasp of eigenvalues and their significance in optimization processes.
NEXT STEPS
  • Investigate how to properly set up Cartesian coordinates in Gaussian 09.
  • Learn about troubleshooting common errors in Gaussian optimization processes.
  • Explore the implications of zero eigenvalues in molecular optimization.
  • Review best practices for preparing initial geometries for crowded molecules in computational chemistry.
USEFUL FOR

This discussion is beneficial for computational chemists, researchers working with Gaussian software, and anyone involved in molecular optimization and geometry setup in computational modeling.

Dan Zar
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Hello,

I have been I am trying to optimize a molecule (crowded) with the chemical formula C60H52O18P4S4W2.

The problem arises after 2 days, which means that the initial geometry was not a problem. "
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Berny optimization.
Eigenvalue 413 is 0.00D+00 should be greater than 0.000001 Eigenvector:
D277 D150 D285 D125 D107
1 0.20405 0.18720 0.18095 -0.15451 0.15144
D106 A25 D282 A12 A102
1 -0.13068 0.11427 0.11277 0.10924 0.10854
Eigenvalue 414 is 0.00D+00 should be greater than 0.000001 Eigenvector:
D83 D84 A21 A20 D154
1 0.21436 -0.21436 -0.16516 -0.16486 -0.16256
D10 D139 A98 D156 A25
1 -0.15477 -0.14609 -0.13263 0.13015 -0.11971
NTrRot= -1 NTRed= 736 NAtoms= 140 NSkip= 322 IsLin=F
Error in internal coordinate system.
Error termination via Lnk1e in /sw/apps/gaussian/g09.a02/tintin/l103.exe at Mon May 2 10:48:44 2016.
Job cpu time: 2 days 10 hours 51 minutes 51.9 seconds.
File lengths (MBytes): RWF= 3620 Int= 0 D2E= 0 Chk= 92 Scr= 1
"

Thank you very much.
 
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I certainly have no idea what you are talking about. Is this some specific program you are running? If you want an answer you will need to give more information about what you are doing and what the question is.