Search found 4 matches

by jesper
16 Jan 2020, 15:31
Forum: Running Dalton
Topic: Gradient of potential surface
Replies: 1
Views: 240

Gradient of potential surface

I am interested in trajectory calculations and would therefore like to access the gradient of the potential. According to the user manual I can request for the numerical derivative of the potential using *CCGR and .NUMGD. In the attached file ( test_MOL.out ) I used these keywords but did not get an...
by jesper
19 Jun 2017, 16:55
Forum: Running Dalton
Topic: Potential energy curve of O2
Replies: 4
Views: 4035

Re: Potential energy curve of O2

Dear xiongyan21,

These papers refer to very interesting methods. I was not aware of these possibilities. It seems that DALTON cannot provide such corrections so I will consider using other packages like NWCHEM or GAMESS. Thank you for suggesting these packages!
by jesper
29 May 2017, 12:39
Forum: Running Dalton
Topic: Potential energy curve of O2
Replies: 4
Views: 4035

Re: Potential energy curve of O2

Dear xiongyan21, I tested your suggestion by running calculations at multiple basis sets. At a separation of 121pm I obtain basis set 1Ag 3B1g 3B1u 1Ag -3B1g 3B1u-3B1g aug-cc-pVDZ -149.9588425 -150.0098259 -149.7776001 0.050983449 0.232225792 aug-cc-pVTZ -150.0973834 -150.1468235 -149.9202076 0.0494...
by jesper
23 May 2017, 15:08
Forum: Running Dalton
Topic: Potential energy curve of O2
Replies: 4
Views: 4035

Potential energy curve of O2

My goal is to calculate transport properties like the thermal conductivity and viscosity of various gases. In order to obtain these properties I need the interaction potential between the particles. I am currently testing DALTON for interactions involving oxygen atoms. I used the following input fil...