How can I tell Gaussian to read coordinates as Cartesian?

In summary, the conversation is about optimizing a molecule with the chemical formula C60H52O18P4S4W2. After two days, a problem arises during the Berny optimization process. The error is related to the internal coordinate system and the job takes 2 days and 10 hours to complete. More information is needed for a specific answer to the question.
  • #1
Dan Zar
9
0
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. "
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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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  • #2
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.
 

1. Can I specify Cartesian coordinates in Gaussian?

Yes, you can use the "Cartesian" keyword in the input file to specify that the coordinates are in Cartesian format.

2. How do I convert my coordinates to Cartesian format?

If your coordinates are currently in a different format, you can use a molecular modeling software or online converter to convert them to Cartesian coordinates before inputting them into Gaussian.

3. Can I mix Cartesian and non-Cartesian coordinates in the same input file?

No, Gaussian only accepts one format for the coordinates in the input file. You will need to convert all the coordinates to the same format before inputting them into Gaussian.

4. Is there a specific order in which the Cartesian coordinates should be listed in the input file?

Yes, the order of the Cartesian coordinates should be consistent with the atom numbering in the input file. The X, Y, and Z coordinates should be listed for each atom in the same order as the atom numbering.

5. How can I check if my coordinates were read correctly as Cartesian?

You can check the output file for any errors or warnings related to the coordinates. Additionally, you can visualize the molecule using a molecular modeling software to ensure that the coordinates were read correctly.

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