Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Re: how to set temperature in input file?

Alex Granovsky


   TEMP   = an array of up to ten temperatures at which the
            thermochemistry should be printed out.  The
            default is a single temperature, 298.15 K.  To
             use absolute zero, input 0.001 degrees.

Note this is for ideal gas, harmonic vibrations/rigid
rotor approximation! You can also look at documentation of
$DRC group for Born-Oppenheimer dynamics.

Alex Granoovsky

On Tue Nov 16 '10 8:50am, Mahesh Bhatt wrote
>Hi all,
>I want to calculate the energy of ethylene carbonate molecule (melting point = 36 degree celsius) at T=0K and T=400K. But I dont know how to set these temperature parameters in input file. I tried to find clues in manual and discussion forum previous answers, but I am unable to find. Please tell me how to set parameter for temperature in input file?
>For example, in ab initio molecular dynamics simulation using vasp dft code, we can set TMPBEG and TMPEND for initial and final temperature in incar file.
>Mahesh Bhatt

[ Previous ] [ Next ] [ Index ]           Mon Nov 29 '10 3:36pm
[ Reply ] [ Edit ] [ Delete ]           This message read 1343 times