Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 


Re^5: 2d Scan using RSURFACE version 7.1.G Build 5618 Firefly running on Linux

Luca Maidich
luca.maidich@gmail.com

Dear Peter,
I tried to run your input file and at the very first step the code seems to wrongly "translate" the zmat into cartesian in fact, in the first lines, you could find the following

---Snip---
1NSERCH=   0
COORDINATES OF ALL ATOMS ARE (ANGS)
  ATOM   CHARGE       X              Y              Z
------------------------------------------------------------
C           6.0   0.0000000000   0.0000000036  -1.3129593000
C           6.0   0.0000000000   0.0000000045   1.3129593000
H           1.0   0.9240281209  -0.0000000367  -1.9065568422
H           1.0   0.9240281209  -0.0000000115   1.9065568422
H           1.0  -0.9240281209  -0.0000000079  -1.9065568422
H           1.0  -0.9240281209  -0.0000000403   1.9065568422
---Snip---

from which you can understand why the distance is set to 2.62 Angstrom. Personally I don't know why does this happen and probably Alex will be more helpful from this side.

On the other hand I made the same input file with the DLC, this time seems everything right (please check yourself if it's the same job you wanted to do) with all the correct distances.
What I did is the following: (a) performed an optimization form the starting geometry (b) loaded the optimized geometry in a new file and made the rsurface job.

Kind Regards
Luca Maidich

This message contains the 157 kb attachment
[ PJ_2DPES.tar.gz ] Input/Output file for optimization and 2D PES job example

[ Previous ] [ Next ] [ Index ]           Thu Nov 10 '11 2:53am
[ Reply ] [ Edit ] [ Delete ]           This message read 661 times