TURBOMOLE Users Forum

TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: Turboooo on April 04, 2013, 08:35:21 PM

Title: .energy -files for COSMOthermX
Post by: Turboooo on April 04, 2013, 08:35:21 PM

Hello,
I have a problem with the xxx.energy files. I need the vacuum energy in an xxx.energy file for COSMOthermX (version C3.0 12.01). I did not use TmoleX but exclusively "define" for inputs. To get the xxx.energy file I used t2x-c > xxx.energy.
For chloroform is then obtained:
5
Energy = -1419.489271923
C     0.0001029   -0.0000890    0.4792253
H    -0.0000997   -0.0004799    1.5688985
Cl   -1.7031420    0.1828153   -0.0632477
Cl    1.0100008    1.3838678   -0.0620981
Cl    0.6931480   -1.5662541   -0.0638385

The problem is that this file can not be read by COSMOthermX.

I've played around on the file until it can be read by COSMOthermX. It now looks like this:
5
ENERGY= -1419.489271923;METHOD=b-p;BASIS=def-TZVP;
 C      0.0001029    -0.0000890    0.4792253
 H     -0.0000997    -0.0004799    1.5688985
Cl     -1.7031420     0.1828153   -0.0632477
Cl      1.0100008     1.3838678   -0.0620981
Cl      0.6931480    -1.5662541   -0.0638385

But I do not know  which change is the  important. I would be glad if someone could tell me what things in xxx.energy (created with t2x)  need to be changed so they can be read by COSMOthermX.

greetings
Turboooo

Title: Re: .energy -files for COSMOthermX
Post by: uwe on April 05, 2013, 02:52:50 PM

Hello,

t2x converts Turbomole coordinates to XYZ format.

Just run t2energy instead of t2x and you will get an energy file for COSMOtherm:

t2energy > my_molecule.energy

Regards,

Uwe

Title: Re: .energy -files for COSMOthermX
Post by: Turboooo on April 09, 2013, 08:11:34 PM

Thank you. t2energy > xxx.energy works fine :)