Find answers or ask questions regarding Dalton calculations.
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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ankit7540
- Posts: 46
- Joined: 05 Sep 2015, 10:49
- First name(s): ANKIT
- Last name(s): RAJ
- Affiliation: National Chiao Tung University
- Country: Taiwan, Province of China
Post
by ankit7540 » 04 Mar 2020, 06:46
Dear All,
After applying NEVPT2 correction to mcscf wavefunctions, significant reduction in energy is observed. However, the subsequent response calculation falls back to the mcscf wavefunction giving no improvement in the properties. Hence, the question.
Can we use the electronic wavenfunction after the NEVPT2 correction in the RESPONSE module.
Attached, an example file.
After NEVPT2 section,
Code: Select all
********************************
TOTAL ENERGY CONTRIBUTIONS
********************************
STATE DIAGONALISATION PERTURBATION SC-D PERTURBATION PC-D
1 -149.71095598 -150.05854638 -150.06388075
In the RESPONSE section, output is
Code: Select all
Linear Response calculation
---------------------------
Print level : IPRLR = 2
Maximum number of iterations : MAXITL = 125
Threshold for relative convergence : THCLR = 1.000D-05
Maximum iterations in optimal orbital algorithm: MAXITO = 18
.
.
.
.
MCSCF energy : -149.710955983285999
-- inactive part : -128.176372296813440
-- active part : -44.391726543615420
-- nuclear repulsion : 22.857142857142858
**********************************
*** MCSCF response calculation ***
**********************************
Thank you.
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Attachments
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- p_nev_O2_12.out
- (85.57 KiB) Downloaded 191 times
Best regards.
Ankit
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kennethruud
- Posts: 270
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- First name(s): Kenneth
- Last name(s): Ruud
- Affiliation: UiT The Arctic University of Norway
- Country: Norway
Post
by kennethruud » 04 Mar 2020, 08:41
The NEVPT2 energy correction has only been implemented as that, an energy correction, and not as correction to the wave function. No properties have been implemented for the NEVPT2 approximation.
Best regards,
Kenneth
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ankit7540
- Posts: 46
- Joined: 05 Sep 2015, 10:49
- First name(s): ANKIT
- Last name(s): RAJ
- Affiliation: National Chiao Tung University
- Country: Taiwan, Province of China
Post
by ankit7540 » 04 Mar 2020, 12:57
Thanks for the information.
Best regards.
Ankit
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taylor
- Posts: 600
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- First name(s): Peter
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- Affiliation: Tianjin University
- Country: China
Post
by taylor » 06 Mar 2020, 12:54
If you wish to calculate (static) polarizabilities at the NEVPT2 level you could consider adding a small finite electric field to the Hamiltonian (this is documented in the manual), calculating the polarizability components by finite differences of energies. But this is only feasible for the static case.
Best regards
Pete
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ankit7540
- Posts: 46
- Joined: 05 Sep 2015, 10:49
- First name(s): ANKIT
- Last name(s): RAJ
- Affiliation: National Chiao Tung University
- Country: Taiwan, Province of China
Post
by ankit7540 » 25 Mar 2020, 10:21
Thank you for this suggestion. I will definitely check about this. ( Usually we are interested in frequency dependent properties since we have experimental data to compare. )
Best regards.
Ankit
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