Search found 46 matches
- 17 May 2020, 09:44
- Forum: Running Dalton
- Topic: Seeking suggestions on running MRCI using RAS3 code
- Replies: 4
- Views: 3625
Re: Seeking suggestions on running MRCI using RAS3 code
Thank you for the comments. Size consistency of the proposed CI (or even RASSCF) approach is a concern. I need polarizabilities over a wide internuclear distance and using rovibrational wavefunctions, I want to compute the relevant transition matrix elements. I have corresponding experimental data f...
- 11 May 2020, 11:18
- Forum: Running Dalton
- Topic: Seeking suggestions on running MRCI using RAS3 code
- Replies: 4
- Views: 3625
Seeking suggestions on running MRCI using RAS3 code
Dear all, This question goes in tandem with my previous questions on MCSCF/RASSCF ( http://forum.daltonprogram.org/viewtopic.php?f=9&t=1074 ) on this forum. I am trying to run calculation for simple diatomics using RASSCF aiming to get polarizability. Tests with basis sets have shown slow change in ...
- 11 May 2020, 10:35
- Forum: Running Dalton
- Topic: Restarting MCSCF calculation with different basis
- Replies: 2
- Views: 2131
- 08 May 2020, 07:16
- Forum: Running Dalton
- Topic: Restarting MCSCF calculation with different basis
- Replies: 2
- Views: 2131
Restarting MCSCF calculation with different basis
I am trying to rerun a RASSCF calculation with two basis sets for N2. The first calculation goes from HF-> MP2-> RASSCF with the basis cc-pVTZ (this is as suggested on my previous question ( http://forum.daltonprogram.org/viewtopic.php?f=9&t=1074 ). I obtain the output along with the SIRIUS.RST and ...
- 12 Apr 2020, 11:25
- Forum: Running Dalton
- Topic: Calculating response prorperty for more than 30 frequencies
- Replies: 4
- Views: 1845
- 12 Apr 2020, 09:29
- Forum: Running Dalton
- Topic: Calculating response prorperty for more than 30 frequencies
- Replies: 4
- Views: 1845
Re: Calculating response prorperty for more than 30 frequencies
Thank you for the clarification. I do have another question regarding the RESPONSE calculation. For frequencies crossing the electronic absorption we see negative values for polarizability. Are these the real components. Can we also get the Imaginary components, as shown in the figures in the work :...
- 12 Apr 2020, 04:53
- Forum: Running Dalton
- Topic: Calculating response prorperty for more than 30 frequencies
- Replies: 4
- Views: 1845
Calculating response prorperty for more than 30 frequencies
Hello all, It appears that the general RESPONSE section has a limit of 30 frequencies which are accepted at a time. If I try to enter more than 30, only the first 30 cases are included in the calculation. Is this behavior as expected. The calculation finishes without any error though. (Full output f...
- 02 Apr 2020, 14:00
- Forum: Running Dalton
- Topic: Setting thresholds for integral in CASSCF/RASSCF
- Replies: 15
- Views: 4915
Re: Setting thresholds for integral in CASSCF/RASSCF
Hello Prof. Peter,
Thank you for suggestions regarding orbital occupations. Points (1-3) and (5) are clear to me.
For (4), regarding very small occupation numbers I have a question specific to DALTON.
From the manual I do not see specific parameter for defining these Secondary or Virtual orbitals.
Thank you for suggestions regarding orbital occupations. Points (1-3) and (5) are clear to me.
For (4), regarding very small occupation numbers I have a question specific to DALTON.
From the manual I do not see specific parameter for defining these Secondary or Virtual orbitals.
- 31 Mar 2020, 08:32
- Forum: Running Dalton
- Topic: Setting thresholds for integral in CASSCF/RASSCF
- Replies: 15
- Views: 4915
Re: Setting thresholds for integral in CASSCF/RASSCF
My plan was to make a plot of energies vs the 8 symmetries and look for distinctions for RAS1, RAS2 and RAS3 spaces.
- 31 Mar 2020, 08:04
- Forum: Running Dalton
- Topic: Setting thresholds for integral in CASSCF/RASSCF
- Replies: 15
- Views: 4915
Re: Setting thresholds for integral in CASSCF/RASSCF
Dear Prof. Jensen, I have tried the suggested dal file for calculation and it finishes very fast. I wonder if we can check the orbital energies after the convergence of the MCSCF wavefunction. Similar to the HF orbital energies (Fock eigenvalues) as following , Hartree-Fock orbital energies, symmetr...
- 30 Mar 2020, 12:56
- Forum: Running Dalton
- Topic: Setting thresholds for integral in CASSCF/RASSCF
- Replies: 15
- Views: 4915
Re: Setting thresholds for integral in CASSCF/RASSCF
Thank you for the insight.
- 30 Mar 2020, 11:24
- Forum: Running Dalton
- Topic: Setting thresholds for integral in CASSCF/RASSCF
- Replies: 15
- Views: 4915
Re: Setting thresholds for integral in CASSCF/RASSCF
Dear Prof. Taylor and Prof. Jensen, Thank you for the comments. I now understand that the RAS3 space chosen is incorrect. Now running with the suggested RAS3 space. 1. The correlation table for D(inf)h to D2h gives the possible symmetries in D2h and in my case I did not chose RAS3 so that the pairs ...
- 26 Mar 2020, 02:11
- Forum: Running Dalton
- Topic: Setting thresholds for integral in CASSCF/RASSCF
- Replies: 15
- Views: 4915
Re: Setting thresholds for integral in CASSCF/RASSCF
Hello Dr. Peter,
Thank you for your comments.
The full output file for O2 was uploaded with the original post. It is given here again.
Thank you for your comments.
The full output file for O2 was uploaded with the original post. It is given here again.
- 25 Mar 2020, 11:54
- Forum: Running Dalton
- Topic: Setting thresholds for integral in CASSCF/RASSCF
- Replies: 15
- Views: 4915
Re: Setting thresholds for integral in CASSCF/RASSCF
Update 1 : After some testing,
does not significantly affect run times. Also it has no effect on the CI coefs.
Update 2: After some testing, in the *.mol files also does not significantly reduce run times.
Code: Select all
*SUPINT
.THRESH
Update 2: After some testing,
Code: Select all
.Integrals
- 25 Mar 2020, 10:21
- Forum: Running Dalton
- Topic: Using electronic wavefunction after NEVPT2 correction for response
- Replies: 4
- Views: 4348
Re: Using electronic wavefunction after NEVPT2 correction for response
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. )
- 25 Mar 2020, 10:18
- Forum: Running Dalton
- Topic: Setting thresholds for integral in CASSCF/RASSCF
- Replies: 15
- Views: 4915
Setting thresholds for integral in CASSCF/RASSCF
Dear all, I am running MCSCF calculations for finally obtaining good electronic wavefunctions for later response calculations. Convergence of the electronic wavefuction is slow and I am looking for ways to speed things up. I wonder if reducing the threshold for the integrals maybe a good way. From t...
- 04 Mar 2020, 12:57
- Forum: Running Dalton
- Topic: Using electronic wavefunction after NEVPT2 correction for response
- Replies: 4
- Views: 4348
Re: Using electronic wavefunction after NEVPT2 correction for response
Thanks for the information.
- 04 Mar 2020, 06:46
- Forum: Running Dalton
- Topic: Using electronic wavefunction after NEVPT2 correction for response
- Replies: 4
- Views: 4348
Using electronic wavefunction after NEVPT2 correction for response
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 afte...
- 12 Nov 2019, 07:10
- Forum: Running Dalton
- Topic: RESPONSE under CI calculation : ERROR (MOLLAB) MOLECULE label not found
- Replies: 2
- Views: 2422
Re: RESPONSE under CI calculation : ERROR (MOLLAB) MOLECULE label not found
Dear Prof. Jensen,
Thank you for the reply.
If I understand correctly, I should now include 3s, 3p and possibly 3d orbitals, in the active space for the CI calculation. I guess that should improve the polarizability for CI method.
Thank you for the reply.
If I understand correctly, I should now include 3s, 3p and possibly 3d orbitals, in the active space for the CI calculation. I guess that should improve the polarizability for CI method.
- 08 Nov 2019, 03:15
- Forum: Running Dalton
- Topic: RESPONSE under CI calculation : ERROR (MOLLAB) MOLECULE label not found
- Replies: 2
- Views: 2422
RESPONSE under CI calculation : ERROR (MOLLAB) MOLECULE label not found
Hello, I am trying to obtain ground state properties for O2, starting with mcscf (CAS 12) and possibly moving to CI. In this regard, it seems that the wavefunction part of the calculation runs fine, but problems occur for RESPONSE module for CI. ( for mcscf, RESPONSE runs ok and the values of polari...
- 30 Nov 2017, 03:56
- Forum: Running Dalton
- Topic: Tested DFT functionals for linear, quadratic and cubic response in DALTON2016
- Replies: 0
- Views: 11339
Tested DFT functionals for linear, quadratic and cubic response in DALTON2016
Hello all, This is a follow up question to this previous question asked in 2013 ( http://forum.daltonprogram.org/viewtopic.php?f=9&t=253&p=1667&hilit=functional+not+fully+implemented%2Ftested+for+QR#p1667 ) For DALTON 2016, which of the DFT functionals are tested for linear, quadratic and cubic resp...
- 26 Nov 2017, 06:19
- Forum: Running Dalton
- Topic: Optimization followed by vibrational analysis (numerical) with CCSD
- Replies: 4
- Views: 5174
Re: Optimization followed by vibrational analysis (numerical) with CCSD
Hello,
You are correct. I confirmed that the program does the vibrational analysis using HF and not the CC wavefunctions. Thanks for the clarification.
Ankit
You are correct. I confirmed that the program does the vibrational analysis using HF and not the CC wavefunctions. Thanks for the clarification.
Ankit
- 22 Nov 2017, 13:16
- Forum: Running Dalton
- Topic: Optimization followed by vibrational analysis (numerical) with CCSD
- Replies: 4
- Views: 5174
Re: Optimization followed by vibrational analysis (numerical) with CCSD
Hello,
With the **PROPERTIES keyword the .VIBANA analysis works fine as shown in the attached output file ( and the program gave me the hessian as I asked for).
With the **PROPERTIES keyword the .VIBANA analysis works fine as shown in the attached output file ( and the program gave me the hessian as I asked for).
- 18 Nov 2017, 06:56
- Forum: Running Dalton
- Topic: Optimization followed by vibrational analysis (numerical) with CCSD
- Replies: 4
- Views: 5174
Optimization followed by vibrational analysis (numerical) with CCSD
Hello all, I can easily run independent optimization and vibrational analysis (using numerical derivatives) using CCSD using two separate calculations. However, I wonder if it is possible to combine these. Hence, first run optimization, and if the optimization succeeds then do vibrational analysis, ...
- 01 Jul 2017, 06:55
- Forum: Running Dalton
- Topic: Negative polarizability for H2 at larger r ( freq. dependent )
- Replies: 2
- Views: 4133
Re: Negative polarizability for H2 at larger r ( freq. dependent )
Dear Kenneth Ruud,
Thank you very much for the manuscript.
Thank you very much for the manuscript.