Apache Airavata

c4b4nhtwbs3.com

 

c4b4nhtwbs3.inp

 

The two inputs above are same. They will create checkpoint files. This can be used later for another run using the following in the input file ( note an extra blank line at the bottom is needed).

 

%chk=c4b4nhtwBS2.chk
%nprocshared=4
%mem=2500MB
#P RHF/6-311++g* geom=check guess=check opt pop=reg gfinput gfprint iop(6/7=3) SCF=direct

RHF/6-31g* Opt gfinput gfprint iop(6/7=3) scf=conventional\\Gaussia
n Template C4B4N2H2 from GridChem Molecule Built by NCSA-Nanocad

0,1

 

 

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For an overview of Apache Airavata visit the Website - https://airavata.apache.org/