Search found 4 matches

by Lym
23 Apr 2019, 22:14
Forum: Running Dalton
Topic: Determining the Effective geometry for vibrational effects
Replies: 5
Views: 968

Re: Determining the Effective geometry for vibrational effects

Just a couple quick questions building off this calculation: If this calculation runs out of time is there a way to restart it. Given I am only interested in extracting the effective geometry... is there anything extraneous or time consuming here that is being done that is not necessary? Thank you, ...
by Lym
18 Apr 2019, 20:41
Forum: Running Dalton
Topic: Determining the Effective geometry for vibrational effects
Replies: 5
Views: 968

Re: Determining the Effective geometry for vibrational effects

Thank you I was hesitant to accept that as it was not in final output section and the word "Estimated" made me worried there maybe further refinement I was missing.

Much Appreciated,
Paul
by Lym
18 Apr 2019, 00:14
Forum: Running Dalton
Topic: Determining the Effective geometry for vibrational effects
Replies: 5
Views: 968

Re: Determining the Effective geometry for vibrational effects

Absolutely, I apologize for the delay. I have included both the out file and the molden.inp file.

Thank you again!
by Lym
15 Apr 2019, 21:51
Forum: Running Dalton
Topic: Determining the Effective geometry for vibrational effects
Replies: 5
Views: 968

Determining the Effective geometry for vibrational effects

Hello, I am attempting to calculate the effective geometry of a molecule and have thus far been unsuccessful. I am brand new to Dalton and am fairly certain the issue is with my input file and was wondering what it is that I am doing wrong? The geometry I am getting out from this calculation is the ...