[DFTB-Plus-User] Three numbers in first line of some SDK files

[shiratori kazuya]

Dear Mike,

I have done the transformation for Gaussian09 rev.B. I guess the format 
for 
Gaussian09 depends on its revision. If you are using rev.B, please try the 
following 
procedure at your own risk and check if the result obtained from 
Gaussian09 
is consistent with that from DFTB+.
---
You should delete the line including "Spline" in the middle of the file.
Moreover, the first line in your example should be transformed as follows

02 850 -> 02 851 6 6

1.  Add one to the number of grid, 850.
2.  Add the atomic numbers. For example,  "6 1" should be added for the 
C-H.skf file.

Kazuya Shiratori




送信元: Michael Wykes <michael.wykes at imdea.org>
宛先:   dftb-plus-user at mailman.zfn.uni-bremen.de
日付:   2015/01/29 01:52
件名:   [DFTB-Plus-User] Three numbers in first line of some SDK files
送信者: dftb-plus-user-bounces at mailman.zfn.uni-bremen.de


Dear all,

I just dowloaded the 'halorg-0-1' parameter set from dftb.org and found
that the 1st line of the C-C.skf file contains three numbers:

02 850 2

rather than the two that I expected based on the skf file format
description (the 1st line containing just gridDist and nGridPoints).

Could someone please tell me that the last number is ?

I'd like to use the parameters with Gaussian09, so will need to change the
first line of the skf file to include the atom numbers of the elements
concerned. Despite me doing this, Gaussian throws and error and seems
unhappy about the spline information. When I delete the spline section and
HTML footer, it then complains that 'Parameters for element pair   0   0
have already been read.'

Probably I should get in touch with Gaussian support to solve this issue,
but if anyone has had any success using dftb.org sdk files with Gaussian, 
I
would be very grateful for any tips.
Many thanks in advance for any help you can provide,

Mike

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