Search found 6 matches
- Wed Sep 19, 2007 4:22 am
- Forum: Bader
- Topic: Bader with Gaussian cube reference
- Replies: 7
- Views: 18024
- Wed Sep 19, 2007 4:20 am
- Forum: Bader
- Topic: Charges on molecules with high symmetry
- Replies: 2
- Views: 8340
- Mon Sep 17, 2007 5:39 am
- Forum: Bader
- Topic: Charges on molecules with high symmetry
- Replies: 2
- Views: 8340
Charges on molecules with high symmetry
Hello, I am calculating charges on benzene. The cube file is generated with G03 which detects D6h symmetry. However, chargers on carbons I get from bader program vary by 5% from correct values (I check charges from total density, density coming from particular orbitals etc). The sum of charges is co...
- Fri Jun 15, 2007 5:22 pm
- Forum: Bader
- Topic: Bader with Gaussian cube reference
- Replies: 7
- Views: 18024
I wrote a simple Cube to CHGCAR converter. I tested it on one of my G98 cube files and it seems to work (The output CHGCAR file gives the same results with Bader program).
Please feel free to use and modify it:
http://www.chem.univ.gda.pl/~maharan/cube2chgcar.c
Please feel free to use and modify it:
http://www.chem.univ.gda.pl/~maharan/cube2chgcar.c
- Tue Jun 12, 2007 1:41 pm
- Forum: Bader
- Topic: Bader with Gaussian cube reference
- Replies: 7
- Views: 18024
I would appreciate it very much if you could implement reading of cube reference! I am trying to write cube->chgcar converter but I am stuck with debuging. Integrated number of electron is the same whenever I use cube or converted chgcar but the distribution over atoms is different. I tried differen...
- Mon Jun 11, 2007 2:21 pm
- Forum: Bader
- Topic: Bader with Gaussian cube reference
- Replies: 7
- Views: 18024
Bader with Gaussian cube reference
Is there a way to make bader program use a reference charge file specified as gaussian cube file ?
Or is there a free tool to convert my gaussian cube file to vasp format ?
Thank you, Maciek
Or is there a free tool to convert my gaussian cube file to vasp format ?
Thank you, Maciek