CC Vibrational Frequencies

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Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

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benmck95
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Joined: 03 Dec 2018, 06:42
First name(s): Ben
Last name(s): McKinnon
Affiliation: University of Wollongong
Country: Australia

CC Vibrational Frequencies

Post by benmck95 » 29 Apr 2019, 08:25

Hello,

I am new to Dalton(2018.0) and I am trying to calculate the vibrational frequencies with CC2. I have searched the forums and manual for a possible answer but couldn't find any. Im aware that CC2 requires numerical gradients and the calculation doesn't appear to end with an error and I can not find the frequencies in the .out file.

Thanks for any help in advance, hopefully I haven't overlooked something simple.

.dal INPUT:
**DALTON INPUT
.NMDDRV
**INTEGRAL
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INPUT
.CC2
**NMDDRV
.VIBANA
**END OF DALTON INPUT
Attachments
4MP.out
(107.73 KiB) Downloaded 27 times
4MP_dal.dal
(132 Bytes) Downloaded 25 times
4MP_mol.mol
(1.02 KiB) Downloaded 26 times

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magnus
Posts: 462
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
Middle name(s): Haugaard
Last name(s): Olsen
Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

Re: CC Vibrational Frequencies

Post by magnus » 12 May 2019, 11:03

Sorry for late reply. I only just now saw your post. I'm far from an expert in this part of the program, but I believe you need to use an input like the following:

Code: Select all

**DALTON INPUT
.NMDDRV
**NMDDRV
.DORDR
 2  0
.HARMONIC
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INPUT
.CC2
**END OF DALTON INPUT

User avatar
magnus
Posts: 462
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
Middle name(s): Haugaard
Last name(s): Olsen
Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

Re: CC Vibrational Frequencies

Post by magnus » 12 May 2019, 11:14

There are also analytic gradients and geometry optimizations available for some CC methods, among others CC2, so you should also be able to use the following input as well:

Code: Select all

**DALTON INPUT
.NMDDRV
**NMDDRV
.DORDR
 1 1
.HARMONIC
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INPUT
.CC2
*DERIVATIVES
**END OF DALTON INPUT

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