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Re: Adding the coordinates from the first Optimization run to the next calculation.....

Luca Maidich
luca.maidich@gmail.com

Dear Siddheshwar,
a couple of additions to what Pavel said.

a) If you don't know/want to copy/paste the equilibrium geometry you can use the keyword HSSEND=.T. in $STATPT section allowing the software to perform the hessian calculation at the end of a successfull optimization run. In this way you're doing two jobs with the same input file.

b)You can calculate thermodynamic properties at different temperature within the same job using the key TEMP in $FORCE section. As long it is an array its correct use is
---example start---
$FORCE TEMP(1)=298, 320, 350 $END
---example end---
where the values after the equal sign are the temperatures in Kelvin. The syntax KEYWORD(1) is general for arrays.

For more information I'm attaching a test job with a water molecule.

Kind Regards
Luca

[ This message was edited on Thu Dec 27 '12 at 9:11pm by the author ]

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