Previous Thread
Next Thread
Print Thread
format and description of second derivative matrix
#14091 04/18/07 11:25 AM
Joined: Oct 2005
Posts: 49
S
Forum Member
OP Offline
Forum Member
S
Joined: Oct 2005
Posts: 49
Hi everybody,
I have calculated the second derivative matrix (3N*3N) for a water molecule (TIP3P), the output file is attached with this post. In this file, I obtained 45 values which correspond of the values of the matrix (because the matrix is symetric so we need only the half of the values). The last part represents the coordinates of the three atoms but I can't identify the signification of the values in the first part.
Does anybody can help me please ?
Thanks a lot !

Attached Files
14004-matrix.txt.doc (0 Bytes, 471 downloads)
Re: format and description of second derivative matrix
studentdijon #36597 09/22/17 03:59 AM
Joined: May 2012
Posts: 3
H
Forum Member
Offline
Forum Member
H
Joined: May 2012
Posts: 3
How did you generate Hessian matrix?


Moderated by  BRBrooks, John Legato 

Link Copied to Clipboard
Powered by UBB.threads™ PHP Forum Software 7.7.4
(Release build 20200307)
Responsive Width:

PHP: 5.6.33-0+deb8u1 Page Time: 0.010s Queries: 19 (0.004s) Memory: 0.8922 MB (Peak: 0.9612 MB) Data Comp: Off Server Time: 2020-06-03 19:50:54 UTC
Valid HTML 5 and Valid CSS