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Dear Colleague,

Welcome to the Newton-X discussion group, a public forum for support on the platform.

Cheers!
Mario

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Mar 5

Newton-X 26 is now available

Dear all, We are pleased to announce that Newton-X 26 is now available at www.newtonx.org. Newton-X

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Newton-X 26 is now available

Dear all, We are pleased to announce that Newton-X 26 is now available at www.newtonx.org. Newton-X

Mar 5

Akshaya Kumar Rauta, Rafael Souza2

Oct 10

Compatibility of COLUMBUS with Newton-X CS 2.6

Dear Akshaya, My first and strongest recommendation is to update to NX 26. If there is any problem

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Compatibility of COLUMBUS with Newton-X CS 2.6

Dear Akshaya, My first and strongest recommendation is to update to NX 26. If there is any problem

Oct 10

Akshaya Kumar Rauta

Oct 7

Newton-X CS 2.6/COLUMBUS 7.3: Unexpected Number of MR-SDCI Roots and Missing Nonadiabatic Coupling Vectors

Hello, I am facing a problem with the Newton-X CS 2.6 interface with COLUMBUS 7.3 while setting up a

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Newton-X CS 2.6/COLUMBUS 7.3: Unexpected Number of MR-SDCI Roots and Missing Nonadiabatic Coupling Vectors

Hello, I am facing a problem with the Newton-X CS 2.6 interface with COLUMBUS 7.3 while setting up a

Oct 7

Clément Guiot, Rafael Souza3

Oct 6

choice of basis set in FSSH calculations

Dear Rafael, Thank you for your answer. I was not aware of the EXTFIL keyword, I will try with this!

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choice of basis set in FSSH calculations

Dear Rafael, Thank you for your answer. I was not aware of the EXTFIL keyword, I will try with this!

Oct 6

Martin Ošťadnický

Sep 5

MNDO-Tinker-NX - discrepancy between the test suite and my results

Dear all, I ran the test suite for the QM/MM calculation using the MNDO–Tinker–NX interface and

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MNDO-Tinker-NX - discrepancy between the test suite and my results

Dear all, I ran the test suite for the QM/MM calculation using the MNDO–Tinker–NX interface and

Sep 5

Akshay Kumar Rauta, Rafael Souza2

Aug 3

Compatibility of Newton-X CS 2.6 with ORCA 6.0.1

Dear Akshay, The change in the ORCA output is the parsing of oscillator strength. The column with

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Compatibility of Newton-X CS 2.6 with ORCA 6.0.1

Dear Akshay, The change in the ORCA output is the parsing of oscillator strength. The column with

Aug 3

Priyam Kumar De, … Suvadip Samanta12

Jul 23

Reduction in CIOVERLAP size

Dear Rafael, Thank you for your quick response and helpful suggestion. I tried it, and it worked

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Reduction in CIOVERLAP size

Dear Rafael, Thank you for your quick response and helpful suggestion. I tried it, and it worked

Jul 23

Priyam Kumar De, … Rafael Souza4

Jul 14

Diabatic Hamiltonian from Local diabatization

Dear All, Thank you for the information. Regards, Priyam On Tuesday, July 14, 2026 at 1:58:05 PM UTC+

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Diabatic Hamiltonian from Local diabatization

Dear All, Thank you for the information. Regards, Priyam On Tuesday, July 14, 2026 at 1:58:05 PM UTC+

Jul 14

Jun 18

International Autumn School on Mixed Quantum–Classical Dynamics, 14–16 October 2026

Dear all, Registration is now open for the International Autumn School CP2K–Newton-X–Libra–

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International Autumn School on Mixed Quantum–Classical Dynamics, 14–16 October 2026

Dear all, Registration is now open for the International Autumn School CP2K–Newton-X–Libra–

Jun 18

May 12

WARNING when using CIOVERLAP

Dear all, We noticed a faulty default option when calling CIOVERLAP from NX-NS regarding the phase

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WARNING when using CIOVERLAP

Dear all, We noticed a faulty default option when calling CIOVERLAP from NX-NS regarding the phase

May 12

May 1

Error reading Normal Modes from GAMESS hesian calculation

Dear Newton-X users, I have been trying to compute Wigner distributions of Butanal. Somehow, Newton-X

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Error reading Normal Modes from GAMESS hesian calculation

Dear Newton-X users, I have been trying to compute Wigner distributions of Butanal. Somehow, Newton-X

May 1

Derreck Wanlambok Nongspung, Rafael Souza2

Apr 23

Using ADC(2)/MP2 simulation

Dear Derreck, It should be possible, but it is not very automated. You will need to: - From the

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Using ADC(2)/MP2 simulation

Dear Derreck, It should be possible, but it is not very automated. You will need to: - From the

Apr 23

Priyam Kumar De, Rafael Souza7

Apr 17

Use of MPI in ORCA

Hello, I made some changes in the job submission script with help of chatGPT and it is working fine

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Use of MPI in ORCA

Hello, I made some changes in the job submission script with help of chatGPT and it is working fine

Apr 17

Derreck Wanlambok Nongspung, Rafael Souza3

Apr 4

Ensemble Population Calculation

Dear Rafael, Thank you for your clear and helpful explanation. It has clarified my understanding of

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Ensemble Population Calculation

Dear Rafael, Thank you for your clear and helpful explanation. It has clarified my understanding of

Apr 4

VISHVA JEET ANAND, Mario Barbatti2

Apr 3

NEWTON-X CS Query

No, unfortunately, Newton-X doesn't support ISC dynamics at this time. On Fri, Apr 3, 2026 at 4:

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NEWTON-X CS Query

No, unfortunately, Newton-X doesn't support ISC dynamics at this time. On Fri, Apr 3, 2026 at 4:

Apr 3

Vishnu Santosh Kumar3

Apr 1

Error while using openqp for initial condition

The error was due to negative frequencies in the frequencies file, my bad. On Monday, March 30, 2026

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Error while using openqp for initial condition

The error was due to negative frequencies in the frequencies file, my bad. On Monday, March 30, 2026

Apr 1

Mar 25

Newton-X GPT Assistant

Dear Newton-X users and developers, We release a Newton-X GPT Assistant. It's an experimental

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Newton-X GPT Assistant

Dear Newton-X users and developers, We release a Newton-X GPT Assistant. It's an experimental

Mar 25

Martin Ošťadnický

Mar 24

Newton-X/BAGEL/Tinker interface

Dear all, My goal is to perform QM/MM nonadiabatic molecular dynamics with the established Newton-X/

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Newton-X/BAGEL/Tinker interface

Dear all, My goal is to perform QM/MM nonadiabatic molecular dynamics with the established Newton-X/

Mar 24

Mar 13

Newton-X Download: 404 broken link

Hi everyone, It has come to our attention that the Newton-X 26 link for downloading binaries and

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Newton-X Download: 404 broken link

Hi everyone, It has come to our attention that the Newton-X 26 link for downloading binaries and

Mar 13

pedr...@gmail.com, … Rafael Souza3

6/19/25

Are you planning to interface it to ORCA?

Hello, In the Newton-X you can obtain form the website: https://newtonx.org/download/ the interface

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Are you planning to interface it to ORCA?

Hello, In the Newton-X you can obtain form the website: https://newtonx.org/download/ the interface

6/19/25

Mariana Guedes Mariana, … prabhash mahata3

6/15/25

NX-columbus interface problems

Hi Mariana Guedes Mariana, As far as I used, The memory specification can be changed according when

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NX-columbus interface problems

Hi Mariana Guedes Mariana, As far as I used, The memory specification can be changed according when

6/15/25

4/16/25

Error due to $ctd file not present in test IC-DFTB+-TDDFTB in newton-x v.2.6

Hello, I'm trying to run IC-DFTB+-TDDFTB with DFTB+ v24.1 and v.2.6 of newton-x. The error

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Error due to $ctd file not present in test IC-DFTB+-TDDFTB in newton-x v.2.6

Hello, I'm trying to run IC-DFTB+-TDDFTB with DFTB+ v24.1 and v.2.6 of newton-x. The error

4/16/25

Mohammad Salehi, English daptar2

2/27/25

Issue with COSMO in NX/Turbomole Calculation

This article talks about the meeting hosted by The Association of South East Town Unions (ASETU),

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Issue with COSMO in NX/Turbomole Calculation

This article talks about the meeting hosted by The Association of South East Town Unions (ASETU),

2/27/25

2/17/25

CP2K-NEWTONX interface

Hello I am trying to work through CP2K-NEWTONX interface. There is still no any manual at the NEWTONX

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Initial_conditions

CP2K-NEWTONX interface

Hello I am trying to work through CP2K-NEWTONX interface. There is still no any manual at the NEWTONX

2/17/25

Adrian Müller, Rafael Souza2

1/17/25

S1/S0 SF-TDDFT FSSH

Hello, Two possible problems are that ORCA 6 changed the output and that the ORCA interface

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S1/S0 SF-TDDFT FSSH

Hello, Two possible problems are that ORCA 6 changed the output and that the ORCA interface

1/17/25

liut...@gmail.com, … Rafael Souza3

1/17/25

dftb+ $NX/moldyn.pl error

Hello, Did this solve the problem? From what I know, the file's original name, "control.d,

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dftb+ $NX/moldyn.pl error

Hello, Did this solve the problem? From what I know, the file's original name, "control.d,

1/17/25

Mariana Guedes Mariana, Rafael Souza3

12/17/24

CASSCF non-adiabatic dynamics calculation with gaussian 16

Hello, Thanks for your help! Is it possible to use the openMOLCAS/NX interface in this case? Thank

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CASSCF non-adiabatic dynamics calculation with gaussian 16

Hello, Thanks for your help! Is it possible to use the openMOLCAS/NX interface in this case? Thank

12/17/24

12/5/24

line 1739"(f15.9,X,3i9,30f15.9)" in sh_mod.f90 ERROR “Fortran runtime error: Expected INTEGER for item 36 in formatted transfer, got REAL”

I'm using newtonx-2.6-b01 and gaussian16 C.01 I'm trying to run a non-adiabatic excited state

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line 1739"(f15.9,X,3i9,30f15.9)" in sh_mod.f90 ERROR “Fortran runtime error: Expected INTEGER for item 36 in formatted transfer, got REAL”

I'm using newtonx-2.6-b01 and gaussian16 C.01 I'm trying to run a non-adiabatic excited state

12/5/24

8/5/24

how to generate initial conditions for dynamics from the ground state to an excited state of an ionized state

I recently studied some examples in NX, but those examples did not involve ionization. I would like

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Initial_conditions

how to generate initial conditions for dynamics from the ground state to an excited state of an ionized state

I recently studied some examples in NX, but those examples did not involve ionization. I would like

8/5/24

Arnab Roy, Anna U2

7/31/24

QM/MM Surface Hoping

Hi, NewtonX has a quite detailed tutorial which you can find on their website (https://newtonx.org/

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QM/MM Surface Hoping

Hi, NewtonX has a quite detailed tutorial which you can find on their website (https://newtonx.org/

7/31/24

Anna U, Michal Kochman6

7/31/24

Struggle with NX-Hybrid-Surface Hopping

Thanks a lot for your detailed answer. I now know what to work on. I got a single question left: In

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Struggle with NX-Hybrid-Surface Hopping

Thanks a lot for your detailed answer. I now know what to work on. I got a single question left: In

7/31/24

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