visualization of charge density

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jiachen
Posts: 2
Joined: 15 Oct 2014, 02:03
First name(s): Jia
Last name(s): Chen
Affiliation: Columbia University
Country: United States

visualization of charge density

Post by jiachen » 15 Oct 2014, 02:36

Dear All,

I am new to Dalton, actually quantum chemistry code in general. I would like to ask, if there is an easy way to visualize charge density of a molecule, or single molecular orbital. According to the manual, DALTON.ORB is currently not supported. Appreciate your help!

Cheers
Jia

bast
Posts: 1210
Joined: 26 Aug 2013, 13:22
First name(s): Radovan
Last name(s): Bast
Affiliation: none
Country: Germany

Re: visualization of charge density

Post by bast » 16 Oct 2014, 18:11

dear Jia,

according to the manual it's possible (p. 323):
http://daltonprogram.org/www/resources/ ... manual.pdf

i have never tried this but i assume that it is possible to visualize
the generated cube file in any of the several programs which can read
cube file format (molekel, avogadro, molden, ...).

good luck and let us know how it worked,
radovan

jiachen
Posts: 2
Joined: 15 Oct 2014, 02:03
First name(s): Jia
Last name(s): Chen
Affiliation: Columbia University
Country: United States

Re: visualization of charge density

Post by jiachen » 16 Oct 2014, 22:47

Hello,

Thank you for telling me that. I did a quick test. It seems that the cube file can be made, but there is certainly something not right about the file produced. The obvious problem is that number of atoms are not correct in cube file, and I don't know if I can believe the density. Following is input files and plots. It will be very nice if you can tell me what is wrong. Thank you!
===========================================
**DALTON INPUT
.RUN WAVE FUNCTION
**WAVE FUNCTION
.HF
.INTERFACE
*SCF INPUT
.AUTOCCUPATION
.FOCK ITERATIONS
20
*CUBE
.HOMO
.ORIGIN
-5.0 -5.0 -5.0
.INCREMENT
50 0.2 0.00 0.00
50 0.00 0.2 0.00
50 0.00 0.00 0.2
**END OF DALTON INPUT
===================================
BASIS
6-31G
Water
using the 6-31G** basis
Atomtypes=2 Nonsymmetry
Charge=8.0 Atoms=1
O .0000000000 -.2249058930 .0000000000
Charge=1.0 Atoms=2
H 1.4523499293 .8996235720 .0000000000
H -1.4523499293 .8996235720 .0000000000
======================================
Attachments
homo.png
(102.9 KiB) Not downloaded yet

bast
Posts: 1210
Joined: 26 Aug 2013, 13:22
First name(s): Radovan
Last name(s): Bast
Affiliation: none
Country: Germany

Re: visualization of charge density

Post by bast » 17 Oct 2014, 22:18

hi Jia,
yes that doesn't look good.
IMO the problem is that you have computed with symmetry
although you wanted to run without.
the correct keyword is "Nosymmetry" and it is worrisome that
Dalton happily continued/ignored the wrong "Nonsymmetry".
the other problem is that *CUBE did not stop either when calculating
with symmetry but i am not sure it can handle symmetry
(does not look like it from the figure).
best greetings,
radovan

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