gistfile1.txt

Water dimer example
===================

Calculations needed:

E_water1
E_water1_ghost
E_water2
E_water2_ghost
E_dimer

Error estimation 
Err1 = E_water1 - E_water1_ghost

Err2 = E_water2 - E_water2_ghost

BSSE = Err1 + Err2

Interaction energies:

E_interaction= E_dimer - E_water1 - E_water2

E_interaction_corrected = E_dimer - E_water1 -E_water2 + BSSE





Single point energy B3LYP-D3/TZVPP
==================================
start
echo
geometry
...
...
..
end

basis set
* library tvzpp
end

dft
 xc b3lyp
 disp vdw 3
 direct
end
task dft

Single point energy LDA
==================================
start
echo
geometry
...
...
..
end

basis set
* library tvzpp
end

dft
 direct
end
task dft


------------------------------------------------

A-B

1) A+ ... B-

1.1) A- ... B+

2) A' ... B'

3) A .... B 

////////////////////////////////////////////////

Single point energy LDA +1
==================================
start
echo
geometry
...
...
..
end

basis set
* library tvzpp
end

charge +1

dft
 direct
end
task dft

Single point energy LDA -1
==================================
start
echo
geometry
...
...
..
end

basis set
* library tvzpp
end

charge -1

dft
 direct
end
task dft


Single point energy LDA triplet
==================================
start
echo
geometry
...
...
..
end

basis set
* library tvzpp
end

dft
 mult 3
 direct
end
task dft