Subject: SUMMARY:DFT

From: [email-masked] (Saulo Vazquez Rodriguez)
Date: Fri, 22 Dec 1995 18:17:48 +0100

Some days ago I had posted the following question:

I would like to know the reliability of the DFT methods in 
energy/geometry calculations of hydrogen bonded systems.
Any information about it is appreciated.

Here are the replies. Thanks to all the people who helped me.

Saulo Vazquez ([email-masked])

Reply 1:
Dear Saulo,
we have carried some work on H-bonded complexes and PT reactions:

Chem. Phys. Lett. 231 (1994) 295
J. Chem. Phys. 102 (1995) 364
J. Phys. Chem. 99 (1995) 15062
Int. J. Quantum Chem. 56 (1995) xxx

We have focues our attention on the B3LYP method, but in these papers there 
are also some results regarding more conventional functionals (BLYP and BP)
and some usefull references.  
Ciao 

Carlo

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Reply 2:
Saulo,

See the recent article "Density Functional Theory and Molecular Clusters"
in J. Comp. Chem., 16, 13115-1325 (1995).  Please e-mail me a summary of your
responses.

Regards,
Tom Furlani
-- 
Thomas R. Furlani  
Department of Chemistry
SUNY at Buffalo
Box 603000
Buffalo, NY 14260-3000
[email-masked]
Office: (716) 645-6800 ext 2120; Fax: (716) 645-6963

                                         Girona 15/12/95
Reply 3:
Estimado Saulo:

              Digamos que en general los metodes DFT para el 
calculo de interacciones debiles (puentes de hidrogeno, complejos
de van der Waals o complejos de transferencia de carga) no son 
especialmente recomendables. En cualquier caso, los mejores resultados
se obtienen con el uso de funcionales hibridos. Te paso algunas
de las referencias mas interesantes sobre el tema.

Puentes de hidrogeno:
(a) Q. Zhang et al. JPC 99 (1995) 592
(b) F. Sim et al. JACS 114 (1992) 4391 
(c) K. Kim and K.D. Jordan, JPC 98 (1994) 10089
(d) J.E. del Bene et al. JPC 99 (1995) 10705
(e) K. Laarsonen et al. CPL 207 (1993) 208
(f) E. Mijoule et al. CPL 208 (1993) 364

Complejos de transferencia de carga:
E. Ruiz et al. JACS 117 (1995) 1141). 

Complejos de van der Waals:
J.M. Perez-Jorda, A.D. Becke, CPL 233 (1995) 134.

     Un abrazo,

                   Miquel 

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Reply 4:
Hi,

I too am interested in the subject of DFT methods on H-bonded systems.  Would
you mind sending me a summary of responces?

What I have found so far (I am a real novice at both ab initio/DFT
calculations) is that the DFT calulations give very similar results to MP2
calculations.  Esp. when looking at differences in energy.  I have done
calculations mostly on  Water/Hydroxide systems using 6-31+G(d,p) basis set and
MP2, HF and B3LYP methods.  As with the ab initio methods the quality of
results with DFT methods depend greatly on basis set.

You may find the following paper helpful:

Del Bene, J.E., Person, W.B., Szczepaniak, K. (1995) "Properties of
Hydrogen-Bonded Complex Obtained from the B3LYP Functional with 6-31G(d,p) and
6-31+G(d,p) Basis Sets:  Comparison with MP2/6-31+G(d,) Results and
Experimental Data."  J. Phys. Chem 99, 10705-10707.

Hope this is helpful.

Hillary

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Reply 5:
 Dear Saulo;

 As to the reliablity of the hydrogen-bonded systems with 
DFT, please see 
Novoa and Sosa, J. Phys. Chem, 1995, 15837.and
Bene and Szczepaniak, ibid, 1995, 99, 10705.
in this system, 6-31+G(d,p) or triple-zeta basis sets will 
be needed.

 Sincerely,
  Seiji Mori

 Department of Chemistry
 The University of Tokyo

Reply 6:
Tengo algunos ejemplos (mas de tres) en los cuales las interacciones debiles
son muy mal descritas por metodos DFT, aun con todas las correciones y sofisticaciones
que te puedas imaginar. Las distancias son mucho mas largas que las calculadas con
metodos de orbitales con correlacion decentemente incluida y los pozos son mucho mas
debiles. Te recomiendo usar cualquier otra cosa excepto DFT para enlaces de H e
interacciones van der Waals (dipolo-dipolo, ion-dipolo, ion-cuadrupolo) etc.
Hay gente en la Univ. Autonoma Metropolitana-Iztapalapa que esta tratando de
mejorar estas descripciones para interacciones debiles y si quieres te puedo conseguir
sus e-mails al regresar de vacaciones en enero.
Feliz Navidad!
Alejandro Ramirez Solis

Reply 7:
     Hi,

For hydrogen-bonded systems, we have published this
year a paper in which we study it several with density
functional theory.
Here is the reference:

- Y. Jeanvoine, F. Bohr and M.F. Ruiz-Lopez
  Can. J. Chem. 73 (1995) 710.

I know also :

- F. Sim, A. St-Amant, I. Papai and D.R. Salahub
  J. Am. Chem. Soc. 114 (1992) 4391.

- K. Laasonen, M. Parinello, R. Car, C. Lee and D. Vanderbilt
  Chem. Phys. Lett. 207 (1993) 208.

- T. Zhu and W. Yang
  Int. J. Quantum Chem. 49 (1994) 613.

I hope this helps you.

	    Best regards,

		   Frederic Bohr

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Reply 8
Contact Janet DelBene at Youngstown State University.  She has looked at
this problem and found serious deficiencies with the DFT method as I
understand it.

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