I used ORCA and now, I change into Gaussian 09 because my professor (and other researchers) like it. However, I find that the tutorial of this software is not good, even though I try to find it a lot.
I have read the support in the main website, but they only describe the content of each keyword. They don't have any good example, that is my problem.
For example, with my model (N-heterocyclic carbene + graphene), they consist about ~ 150 atoms and I try first with B3LYP, fail. I continue with PB86, it still fail (convergence failure). Then, I decide to use low method, namely PBE but I don't know how to code it, no basis set can do that.
# opt PBE/STO
# opt PBE/STO-3G
# opt PBE/STO-TZ2P
I try all of them, fail. What should I do? And, in the future, when I have problem with keyword, how can I find the solution?
'...We employed the triple-ζ
Slater basis set, plus two polarization functions (STO-TZ2P)
for valence electrons, within the generalized gradient
approximation (GGA) according to the Perdew−Burke−
Ernzerhof (PBE) nonlocal exchange-correlation functional..." (here is the method I want to follow, but I don't now how to use it)
Dear Nguyen Duong Nguyen,
I do not know what tutorial you have used but the one in the attached file is excellent. I have read the whole tutorial and found it easy to understand and follow.
Hoping this will be helpful,
Rafik
Dear Nguyen Duong Nguyen,
I do not know what tutorial you have used but the one in the attached file is excellent. I have read the whole tutorial and found it easy to understand and follow.
Hoping this will be helpful,
Rafik
Thanks. And I have read the tutorial you attach before, but many things still unclear. When I used Avogadro software to draw molecules, and then I transfer the file into GaussView, some bonds disappear. And, I must redraw using GaussView and update by adding keyword geom=connectivity. I mean, I draw by Avogadro and repair by GaussView, too complex.
About that tutorial, I cannot find how to use PBE nonlocal exchange-correlation functional in Gaussian. So, is it impossible?
Dear Nguyen Duong Nguyen
there is a very good book which teach gaussian 09 along with lot of examples and supported theory. You can find this on following link:-
http://blogs.cimav.edu.mx/daniel.glossman/data/files/Libros/Exploring%20Chemistry%20With%20Electronic%20Structure%20Methods.pdf
Dear Nguyen Duong Nguyen,
he PBE functional belongs to the class of generalized gradient approximation (GGA) functionals for the exchange-correlation energy Exc. One example of such a parameter-free GGA functional is the one developed by Perdew, Burke and Ernzerhof (PBE). It is known for its general applicability and gives rather accurate results for a wide range of systems.
For conducting PBE calculations, please see the following links:
http://www.turbomole-gmbh.com/manuals/version_6_3/Documentation_html/node131.html
http://www.gaussian.com/g_tech/g_ur/k_dft.htm
http://www.gaussian.com/g_tech/rel_notes.pdf
Rafik
No, I know PBE functional well. My problem is I don't know how to code it.
In addition, I don't understand how to apply Grimmer's dispersion. I have a good background of DFT calculation, but I don't know how to use the software.
Mrs/Miss/Mr. Nguyen,
There is not any complexity towards specific phenomena in your system, preventing you to compute it by Gaussian using the information in the online manual.
Most ptobably you have problems, creating the input where most probably errors occur. Can you upload it?
Dear,
In the input file of Gaussian, the second line is:
# opt functional/basis set (plus some additional keyword)
My problem is: I don't know how to code that line in the case I want to use PBE functional. For the basis set, I want to use triple-ζ Slater basis set plus two polarization functions (STO-TZ2P), and next time is 6-31++G(d,p).
I try a lot and with various basis set, but all of them fail. And, now, I beleive that Gaussian don't support PBE functional (?!), although in the website, they say many things about PBE. At the moment, I'm using 2 computer: one is PBE functional in ORCA software, other is BP86/6-31++G(d,p) in Gaussian software.
That is too bad, I have to use 2 software for a model :(
For PBE you should add IOp(3/74=1000) in your input.
Gaussian also operates with:
HSE1PBE (IOp(3/74=-36)), LC-wPBE, OmPW3PBE (IOp(3/74=-30)), OmPW1PBE (IOp(3/74=-29)),
HSEH1PBE (IOp(3/74=-51)), HSE2PBE (IOp(3/74=-25)), PBE1PBE (IOp(3/74=-13)), PBE3PBE (IOp(3/74=-14)),
mPW3PBE (IOp(3/74=-12)), mPW1PBE (IOp(3/74=-11)), PBEHole (IOp(3/74=2700)), HISSaPBE (IOp(3/74=-62)), HISSbPBE (IOp(3/74=-61)).
You can pay attention to analysis of H2O:
PBE:
............................
nuclear repulsion energy 9.3437857458 Hartrees.
IExCor= 1000 DFT=T Ex=PBE Corr=None ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Leave Link 301 at Mon May 23 12:10:11 2016, MaxMem= 33554432 cpu: 0.0
(Enter C:\g09w\l302.exe)
............................
RMSDP=4.23D-09 MaxDP=2.35D-08 DE=-4.30D-11 OVMax= 2.16D-08
SCF Done: E(RPBE) = -75.9957986371 A.U. after 10 cycles
Convg = 0.4229D-08 -V/T = 1.9982
KE= 7.613053037243D+01 PE=-1.993003448781D+02 EE= 3.783023012276D+01
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
OmPW3PBE:
.........................
nuclear repulsion energy 9.3437857458 Hartrees.
IExCor= 2809 DFT=T Ex+Corr=OmPW3PBE ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Leave Link 301 at Mon May 23 12:20:11 2016, MaxMem= 33554432 cpu:
....................
SCF Done: E(ROmPW3PBE) = -76.3609404620 A.U. after 9 cycles
Convg = 0.5198D-08 -V/T = 2.0025
KE= 7.616866310064D+01 PE=-1.994720651128D+02 EE= 3.759867580440D+01
.....................
There is not needed to use the standard input, shown in your posting. You can just add in the "Route section"
basis set, keywords and the shown IOPs (only!).
For example:
>>>>>>>>>
#P SDD freq # Gfinput IOp(3/74=1000) Pop=full Density Test
>>>>>>>>>
You should pay attention to the Gaussian's IOps manual. It is available at:
http://www.gaussian.com/g_tech/g09iop.htm
In Addition to the above answers, please look for these if helpful,
An MC-SCF computation scheme for large scale calculations on Polyatomic systems
https://www.sciencedirect.com/science/article/pii/0097848578870077
http://expchem3.com/
Book To Reference:
Foresman, J.B.; Frisch, Æ. Exploring Chemistry with Electronic Structure Methods, 3rd ed.; Gaussian, Inc.: Wallingford, CT, 2015.
ISBN: 978-1-935522-03-4
(Tutorial Via Videos) For Basics and Understanding Gaussian Software and On How to Start Gaussian Calculations Please follow the links below, hope this will help:
https://www.youtube.com/user/IaNuisha
https://www.youtube.com/watch?v=OgqK93uwW5c
https://www.youtube.com/watch?v=QHQTSSAtRDU
https://www.youtube.com/playlist?list=PLIb-QH4aa5VVZFqYTFtBXUg9IEpZ3DPnR
https://www.youtube.com/channel/UCAR- k6675HSiNyZKN9cfqA/playlists
https://www.youtube.com/watch?v=EGhPsDjeTw0
Thank You
Ajay Khanna
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