Determining the Effective geometry for vibrational effects

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Lym
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Determining the Effective geometry for vibrational effects

Post by Lym » 15 Apr 2019, 21:51

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 input geometry.

**DALTON INPUT
.NMDDRV
**NMDDRV
.DISPLA
0.01
*Propav
.EFFECTIVE GEOMETRY
**WAVE FUNCTIONS
.DFT
B3LYP
**START
*RESPONS
.THRESH
1.0D-5
**EACH STEP
*RESPONS
.THRESH
1.0D-5
**PROPERTIES
.VIBANA
*RESPONS
.THRESH
1.0D-5
*VIBANA
**END OF DALTON INPUT

thank you for any assistance and I apologize if this is completely off base as submitted.

kennethruud
Posts: 252
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: Determining the Effective geometry for vibrational effects

Post by kennethruud » 16 Apr 2019, 10:11

Could you perhaps also post your output file?

Kenneth

Lym
Posts: 4
Joined: 15 Apr 2019, 21:33
First name(s): P.
Last name(s): Lemler
Affiliation: Yale Univerity
Country: United States

Re: Determining the Effective geometry for vibrational effects

Post by Lym » 18 Apr 2019, 00:14

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

Thank you again!
Attachments
molden.inp
(36.13 KiB) Downloaded 39 times
MeOx_B3LYP_STO3G_eff_norm.out
(1 MiB) Downloaded 40 times

kennethruud
Posts: 252
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: Determining the Effective geometry for vibrational effects

Post by kennethruud » 18 Apr 2019, 08:19

There is an "Estimated effective geometry" printed in the output file (admittedly somewhat hidden as it comes before the final vibrational analysis). Are you saying this estimated effective geometry is identical to your starting geometry? Because otherwise I would say it seems the calculation has completed successfully.


Best regards,

Kenneth

Lym
Posts: 4
Joined: 15 Apr 2019, 21:33
First name(s): P.
Last name(s): Lemler
Affiliation: Yale Univerity
Country: United States

Re: Determining the Effective geometry for vibrational effects

Post by Lym » 18 Apr 2019, 20:41

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

Lym
Posts: 4
Joined: 15 Apr 2019, 21:33
First name(s): P.
Last name(s): Lemler
Affiliation: Yale Univerity
Country: United States

Re: Determining the Effective geometry for vibrational effects

Post by Lym » 23 Apr 2019, 22:14

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,
Paul

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