How to create ORCA input and insert the basis sets manually?

01 January 1970 7 7K Report

I want to compute the structural and energy properties of neutral and charged inorganic species by employing CCSD(T) method in the ORCA software. I am using Avogadro software to create input files. Some of the basis sets are not predefined/available for selection in the list. I am looking for anyone familiar with this software to help me. I have two atoms: For Barium atom I want to use def2-TZVP basis set and for Iodine I want to use SDB-aug-cc-pvtz. Both basis sets have ECP.

Taye B. Demissie

Hi Fortunatus,

here is an example:

*You need to edit the method section based on your need.

*You can find the specifications on their website (they have lots of examples):

https://sites.google.com/site/orcainputlibrary/

*In the %basis section you put your new basis sets. For this example I used

the uncontracted aug-cc-pvdz basis sets for H and O. NB: spaces have changed when I paste them here; be careful on the spaces. I gave some comments inside the input too.

===================================

#Orca.inp

# Geometry optimization of H2O using DFT (very simplified)

# you can use RI approximation for faster calcs if you need

# The basis set is changed to fit my need, but be careful not to change spaces in the #basis

#here I simply used B3LYP, you need to edit it for CCSD(T)

#but you need to edit it to fit your need: what kind of method, type of calculation,

#if you need tighter convergence criteria, if you want to change the defaults...

! RKS B3LYP OPT TightSCF

%basis

newgto H

s 1

1 1.301000000E+01 1.000000E+00

s 1

1 1.962000000E+00 1.000000E+00

s 1

1 4.446000000E-01 1.000000E+00

s 1

1 1.220000000E-01 1.000000E+00

s 1

1 2.974000000E-02 1.000000E+00

p 1

1 7.270000000E-01 1.000000E+00

p 1

1 1.410000000E-01 1.000000E+00

end

newgto O

s 1

1 1.172000000E+04 1.000000E+00

s 1

1 1.759000000E+03 1.000000E+00

s 1

1 4.008000000E+02 1.000000E+00

s 1

1 1.137000000E+02 1.000000E+00

s 1

1 3.703000000E+01 1.000000E+00

s 1

1 1.327000000E+01 1.000000E+00

s 1

1 5.025000000E+00 1.000000E+00

s 1

1 1.013000000E+00 1.000000E+00

s 1

1 3.023000000E-01 1.000000E+00

s 1

1 7.896000000E-02 1.000000E+00

p 1

1 1.770000000E+01 1.000000E+00

p 1

1 3.854000000E+00 1.000000E+00

p 1

1 1.046000000E+00 1.000000E+00

p 1

1 2.753000000E-01 1.000000E+00

p 1

1 6.856000000E-02 1.000000E+00

d 1

1 1.185000000E+00 1.000000E+00

d 1

1 3.320000000E-01 1.000000E+00

end

gtoaux=autobuild

end

* xyz 0 1

O -1.579850927 0.000000000 -2.406179072

H -1.579850927 0.759337000 -1.810136072

H -1.579850927 -0.759337000 -1.810136072

I hope this helps you. For further explanations, you may read from their website: https://sites.google.com/site/orcainputlibrary/

and here: https://orcaforum.cec.mpg.de/OrcaManual.pdf

Good luck!

Radwan Alnajjar

Dear Jacob,

I think it is better to use Avogadro as interface

https://avogadro.cc/

also this youtube channel explain a lot about ORCA use.

https://www.youtube.com/watch?v=wNTYjLWTkQg

best,

Fortunatus R. Jacob

Dear Radwan Alnajjar

Thanks for your inputs, I am using Avogadro as interface but still have challenge with defining basis sets and functionals manually.

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