TheoDORE Discussion

Theoretical Density, Orbital Relaxation and Exciton analysis

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Topic	Posts	Views	Last Post
Turbomole freezing orbitals By Janko Civic on Mon Aug 12, 2024 02:57 PM	3	22	By Felix Plasser on Mon Aug 12, 2024 04:07 PM
Difference between Orca and Turbomole By Janko Civic on Mon Aug 05, 2024 04:11 PM	2	34	By Felix Plasser on Tue Aug 06, 2024 09:40 AM
Theodor with SHARC By Jakob Casanova on Mon Jul 01, 2024 08:14 AM	9	80	By Felix Plasser on Fri Jul 05, 2024 10:18 AM
Newton-X/DFTB+/INTERFACE By Palak Mandal on Sun May 19, 2024 07:58 AM	1	20	By Palak Mandal on Sun May 19, 2024 07:58 AM
Error while proceeding transition density matrix analysis By Jonghwan Lee on Tue Apr 23, 2024 08:15 AM	1	28	By Jonghwan Lee on Tue Apr 23, 2024 08:15 AM
Gaussian16 Freq=SaveNM Issue By Anonymous on Wed Apr 17, 2024 01:08 PM	2	18	By Felix Plasser on Wed Apr 17, 2024 02:46 PM
analyze_tden with ECP By de Thieulloy on Fri Apr 05, 2024 11:34 AM	4	39	By Felix Plasser on Tue Apr 09, 2024 08:23 AM
Problem wth read_molden with Gaussian TDDFT output By Anonymous on Tue Mar 26, 2024 10:45 AM	5	34	By Felix Plasser on Thu Apr 04, 2024 08:57 AM
Omega values larger than 1 - reason to worry? By Anonymous on Fri Mar 08, 2024 04:24 PM	2	29	By Felix Plasser on Mon Mar 11, 2024 01:21 PM
Error message when running Theodore with TD-DFTB By Anonymous on Mon Mar 04, 2024 06:45 PM	2	35	By Felix Plasser on Wed Mar 06, 2024 09:12 AM
Problem with running TheoDORE 3.1.1 By Anonymous on Fri Mar 01, 2024 02:07 PM	5	44	By Anonymous on Mon Mar 04, 2024 02:19 PM
Problem with 1TDM analysis By Anonymous on Mon Feb 12, 2024 06:02 PM	8	63	By Anonymous on Fri Feb 16, 2024 03:03 PM
Problems using Theodore with MOLCAS CASPT2 By Anonymous on Wed Dec 20, 2023 07:48 PM	5	58	By Anonymous on Tue Jan 02, 2024 11:10 PM
Error with organometallic complexes analysis based on ORCA calculation By Anonymous on Mon Nov 13, 2023 11:25 AM	4	63	By Anonymous on Mon Nov 13, 2023 11:55 AM
Question about contribution of each kind of excited state character t... By Anonymous on Thu Nov 02, 2023 03:45 AM	4	67	By Felix Plasser on Fri Nov 03, 2023 09:53 AM
Computing eta, y0 and y1 parameters from from Molcas CASSCF calculations By Anonymous on Thu Aug 31, 2023 03:10 PM	7	111	By Felix Plasser on Fri Sep 08, 2023 08:39 AM
Trouble with PR and CT of small molecules By Anonymous on Tue Nov 03, 2020 10:42 AM	5	105	By Anonymous on Thu Sep 07, 2023 05:22 PM
Error with test-run By Anonymous on Mon Aug 14, 2023 01:03 PM	20	95	By Felix Plasser on Wed Aug 16, 2023 10:49 AM
Using outputs from Molpro By Anonymous on Wed Jun 07, 2023 12:18 PM	1	51	By Anonymous on Wed Jun 07, 2023 12:18 PM
Very small Omega values By Anonymous on Thu May 11, 2023 04:47 PM	3	45	By Felix Plasser on Thu May 11, 2023 05:21 PM
Error in connecting ORCA output with TheoDore By Anonymous on Mon Apr 24, 2023 07:22 PM	7	70	By Felix Plasser on Tue Apr 25, 2023 02:39 PM
Transition charge density By Anonymous on Thu Feb 16, 2023 09:50 AM	3	71	By Anonymous on Wed Mar 01, 2023 08:26 PM
Transition density By Anonymous on Tue Oct 27, 2015 01:00 PM	12	337	By Felix Plasser on Thu Feb 09, 2023 11:45 AM
Fragment decomposition for a transition metal complex By Anonymous on Thu Jan 05, 2023 11:26 AM	3	50	By Anonymous on Fri Jan 06, 2023 04:29 AM
Error in NTO orbital visualisation from .fchk and .out files obtained... By Anonymous on Wed Jan 04, 2023 03:20 PM	4	95	By Felix Plasser on Thu Jan 05, 2023 10:00 AM

1 2 3 4 > >> (Page 1 of 4)

TheoDORE Discussion

Theoretical Density, Orbital Relaxation and Exciton analysis

Forums

Help

Bugs and Questions

Turbomole freezing orbitals

Difference between Orca and Turbomole

Theodor with SHARC

Newton-X/DFTB+/INTERFACE

Error while proceeding transition density matrix analysis

Gaussian16 Freq=SaveNM Issue

analyze_tden with ECP

Problem wth read_molden with Gaussian TDDFT output

Omega values larger than 1 - reason to worry?

Error message when running Theodore with TD-DFTB

Problem with running TheoDORE 3.1.1

Problem with 1TDM analysis

Problems using Theodore with MOLCAS CASPT2

Error with organometallic complexes analysis based on ORCA calculation

Question about contribution of each kind of excited state character t...

Computing eta, y0 and y1 parameters from from Molcas CASSCF calculations

Trouble with PR and CT of small molecules

Error with test-run

Using outputs from Molpro

Very small Omega values

Error in connecting ORCA output with TheoDore

Transition charge density

Transition density

Fragment decomposition for a transition metal complex

Error in NTO orbital visualisation from .fchk and .out files obtained...

TheoDORE Discussion

Theoretical Density, Orbital Relaxation and Exciton analysis

Forums

Help

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Bugs and Questions