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From NWChem
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4:59:43 AM PST  Wed, Feb 8th 2012 

Hi,
I am interested in multisite charge models.
May I setup additional points for the partial charges determination, as well as shift available points from the nuclei?




Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop


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10:00:36 AM PST  Wed, Feb 8th 2012 

Your question is very cryptic. What kind of calculation are you trying to do?
Bert
Quote:P99 Feb 8th 11:59 amHi,
I am interested in multisite charge models.
May I setup additional points for the partial charges determination, as well as shift available points from the nuclei?




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1:14:37 AM PST  Thu, Feb 9th 2012 

For example, if I want to make a fivesite model of water, then I need to determine the charges not only on the nuclei of atoms, but also on the points representing the lone pair.
In general, the number of charged points does not correspond to the number of nuclei, and the spatial positions does not correspond to the spatial positions of the nuclei.

Edited On 1:26:23 AM PST  Thu, Feb 9th 2012 by P99




Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop


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6:39:30 PM PST  Thu, Feb 9th 2012 

We currently cannot calculate the charge or electron density at an arbitrary point in space. This should not be that hard to do, we have the infrastructure in place to do it, just need to work on getting the coordinates of the points read in.
We will put this on our list for the next release version.
Bert
Quote:P99 Feb 9th 8:14 amFor example, if I want to make a fivesite model of water, then I need to determine the charges not only on the nuclei of atoms, but also on the points representing the lone pair.
In general, the number of charged points does not correspond to the number of nuclei, and the spatial positions does not correspond to the spatial positions of the nuclei.




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12:30:46 AM PST  Fri, Feb 10th 2012 

We do not need to calculate the electron density, or to do anything in the quantum part of the program.
All we need is allow user to specify points for the partial charges, but does not put them on nuclei automatically.




Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop


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11:05:37 AM PST  Fri, Feb 10th 2012 

Geometry
bq 1.0 0.5 0.0 charge 0.2
O 1.1 0.5 0.0
H 2.1 0.5 0.5
H 2.1 0.5 0.5
end
bq is not an atom but a point charge with the charge you can define.
Bert
Quote:P99 Feb 10th 7:30 amWe do not need to calculate the electron density, or to do anything in the quantum part of the program.
All we need is allow user to specify points for the partial charges, but does not put them on nuclei automatically.




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8:26:44 AM PST  Mon, Feb 13th 2012 

Quote:Bert Feb 10th 6:05 pmGeometry
bq 1.0 0.5 0.0 charge 0.2
O 1.1 0.5 0.0
H 2.1 0.5 0.5
H 2.1 0.5 0.5
end
bq is not an atom but a point charge with the charge you can define.
Bert
This does not wort with DFT




Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop


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10:34:23 AM PST  Mon, Feb 13th 2012 

This should work. Please post the full input deck.
Bert
Quote:P99 Feb 13th 3:26 pmQuote:Bert Feb 10th 6:05 pmGeometry
bq 1.0 0.5 0.0 charge 0.2
O 1.1 0.5 0.0
H 2.1 0.5 0.5
H 2.1 0.5 0.5
end
bq is not an atom but a point charge with the charge you can define.
Bert
This does not wort with DFT




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2:54:46 AM PST  Wed, Feb 15th 2012 

Quote:Bert Feb 13th 5:34 pmThis should work. Please post the full input deck.
Bert
This one.
It sounds that for MP2 "bq" is a point in the space, but DFT requires an element.
start nw
memory stack 600 mb heap 100 mb global 800 mb
charge 0
geometry
O 0.989 0.6203 0.0827
H 0.3665 1.1207 0.4459
H 1.6444 1.259 0.3632
bq 0.67775 0.8705 0.1816
bq 1.3167 0.93965 0.22295
end
basis cartesian
* library 6311++G(2d,2p)
end
dft
xc pbe0
end
esp
recalculate
probe 0.07
range 0.3
factor 1
spacing 0.02
end
property
dipole
quadrupole
end
task DFT property
task esp

Edited On 2:57:11 AM PST  Wed, Feb 15th 2012 by P99




Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop


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5:26:33 PM PST  Wed, Feb 15th 2012 

OK, I think I see what you want. You want to have the ESP charges at the coordinates represented by the Bqs. This is not the way this should be done. Bq's are considered to be charges and there is a charge expected to go with it. Without a real charge there the code gets confused. However, there is an alternative: Replace bq with X.
geometry
O 0.989 0.6203 0.0827
H 0.3665 1.1207 0.4459
H 1.6444 1.259 0.3632
X 0.67775 0.8705 0.1816
X 1.3167 0.93965 0.22295
end
Bert
Quote:P99 Feb 15th 9:54 amQuote:Bert Feb 13th 5:34 pmThis should work. Please post the full input deck.
Bert
This one.
It sounds that for MP2 "bq" is a point in the space, but DFT requires an element.
start nw
memory stack 600 mb heap 100 mb global 800 mb
charge 0
geometry
O 0.989 0.6203 0.0827
H 0.3665 1.1207 0.4459
H 1.6444 1.259 0.3632
bq 0.67775 0.8705 0.1816
bq 1.3167 0.93965 0.22295
end
basis cartesian
* library 6311++G(2d,2p)
end
dft
xc pbe0
end
esp
recalculate
probe 0.07
range 0.3
factor 1
spacing 0.02
end
property
dipole
quadrupole
end
task DFT property
task esp




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2:57:19 AM PST  Thu, Feb 16th 2012 

Yes, this is what I want.
Unfortunately, the replacement from bq to X leads to crash:
NWChem DFT Module


bas_tag_lib: tag does not refer to an atom 0


current input line :
34: task DFT property


There is an error in the input file

Quote:Bert Feb 16th 12:26 amOK, I think I see what you want. You want to have the ESP charges at the coordinates represented by the Bqs. This is not the way this should be done. Bq's are considered to be charges and there is a charge expected to go with it. Without a real charge there the code gets confused. However, there is an alternative: Replace bq with X.
geometry
O 0.989 0.6203 0.0827
H 0.3665 1.1207 0.4459
H 1.6444 1.259 0.3632
X 0.67775 0.8705 0.1816
X 1.3167 0.93965 0.22295
end
Bert




Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop


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2:40:58 PM PST  Thu, Feb 16th 2012 

add charge to bq value

You need to add the charge value to the bq line to make it a point charge, e.g.
bq x y z charge 1.
The modified input becomes
start nw
memory stack 600 mb heap 100 mb global 800 mb
charge 0
geometry
O 0.989 0.6203 0.0827
H 0.3665 1.1207 0.4459
H 1.6444 1.259 0.3632
bq 0.67775 0.8705 0.1816 charge 1.
bq 1.3167 0.93965 0.22295 charge 1.
end
basis cartesian
* library 6311++G(2d,2p)
end
dft
xc pbe0
end
esp
recalculate
probe 0.07
range 0.3
factor 1
spacing 0.02
end
property
dipole
quadrupole
end
task DFT property
task esp




Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop


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Threads 2
Posts 286


6:54:00 PM PST  Fri, Feb 17th 2012 

Sorry, this is another feature we need to address in the code with respect to defining a basis set as *. The following input deck works:
start nw
memory stack 600 mb heap 100 mb global 800 mb
charge 0
geometry
O 0.989 0.6203 0.0827
H 0.3665 1.1207 0.4459
H 1.6444 1.259 0.3632
X 0.67775 0.8705 0.1816
X 1.3167 0.93965 0.22295
end
basis cartesian
O library 6311++G(2d,2p)
H library 6311++G(2d,2p)
end
dft
xc pbe0
end
esp
recalculate
probe 0.07
range 0.3
factor 1
spacing 0.02
end
property
dipole
quadrupole
end
task DFT property
task esp
Bert
Quote:P99 Feb 16th 9:57 amYes, this is what I want.
Unfortunately, the replacement from bq to X leads to crash:
NWChem DFT Module


bas_tag_lib: tag does not refer to an atom 0


current input line :
34: task DFT property


There is an error in the input file

Quote:Bert Feb 16th 12:26 amOK, I think I see what you want. You want to have the ESP charges at the coordinates represented by the Bqs. This is not the way this should be done. Bq's are considered to be charges and there is a charge expected to go with it. Without a real charge there the code gets confused. However, there is an alternative: Replace bq with X.
geometry
O 0.989 0.6203 0.0827
H 0.3665 1.1207 0.4459
H 1.6444 1.259 0.3632
X 0.67775 0.8705 0.1816
X 1.3167 0.93965 0.22295
end
Bert



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