Groups

Newton-X

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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

Vishnu Santosh Kumar3

5:57 AM

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

5:57 AM

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

Derreck Wanlambok Nongspung

Mar 24

Ensemble Population Calculation

Dear Newton-X users, I am currently working on the calculation of state populations. While analyzing

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Ensemble Population Calculation

Dear Newton-X users, I am currently working on the calculation of state populations. While analyzing

Mar 24

Priyam Kumar De

Mar 24

Use of MPI in ORCA

I am trying to run ORCA using multiple processor while running Newton-X for surface hopping. I got

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Use of MPI in ORCA

I am trying to run ORCA using multiple processor while running Newton-X for surface hopping. I got

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

Juan Cruz Latorre

6/12/24

Internal coordinates file not generated in NewtonX tutorial

Hi! I'm currently trying to learn how to use NewtonX (2.6) with Gaussian16 and I got to the last

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Internal coordinates file not generated in NewtonX tutorial

Hi! I'm currently trying to learn how to use NewtonX (2.6) with Gaussian16 and I got to the last

6/12/24

Satyam Srivastava

5/22/24

Error in NX-COLUMBUS Interface

Dear All: I was running columbus interface MRCIS run involving 7-state. I am getting the following

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Error in NX-COLUMBUS Interface

Dear All: I was running columbus interface MRCIS run involving 7-state. I am getting the following

5/22/24

4/3/24

Multiple Input coordinates (xyz format) and Multiple velocity files (xyz format)

Hello, I have many input coordinates in xyz format and the corresponding velocity files also in xyz

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Initial_conditions

Multiple Input coordinates (xyz format) and Multiple velocity files (xyz format)

Hello, I have many input coordinates in xyz format and the corresponding velocity files also in xyz

4/3/24

3/22/24

Problem in getting ground state geometry coordinates for each time step of a system in 1st excited state

I am trying to simulate first excited state (S1) trajectory of a small molecule and I want to get the

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Problem in getting ground state geometry coordinates for each time step of a system in 1st excited state

I am trying to simulate first excited state (S1) trajectory of a small molecule and I want to get the

3/22/24

3/7/24

Verification of Newton-X Installation with Tests

Hello, I am trying to use Newton-X with Gaussian09 for NAMD. So far, I have gone through the tutorial

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Verification of Newton-X Installation with Tests

Hello, I am trying to use Newton-X with Gaussian09 for NAMD. So far, I have gone through the tutorial

3/7/24

12/28/23

Surface hopping dynamics

Dear Dr.Mario Barbatti, Is this possible to do the surface hopping dyamics between triplets to

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Surface hopping dynamics

Dear Dr.Mario Barbatti, Is this possible to do the surface hopping dyamics between triplets to

12/28/23

10/9/23

Freezing and discarding orbitals error: slaterfile is too large

Dear All, I am trying to freeze and discard orbitals in NAD-calculations via the inputs ncore = x and

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Freezing and discarding orbitals error: slaterfile is too large

Dear All, I am trying to freeze and discard orbitals in NAD-calculations via the inputs ncore = x and

10/9/23

9/28/23

Restart the nonadiabatic dynamics

Dear all I tried to restart the nonadiabatic dynamics calculation. Following the manual's

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Restart the nonadiabatic dynamics

Dear all I tried to restart the nonadiabatic dynamics calculation. Following the manual's

9/28/23

9/10/23

LA compilation failed

Dear Developers I tried to install NewtonX-2.4-B06 using gfortran (tried various version from 8.5 to

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LA compilation failed

Dear Developers I tried to install NewtonX-2.4-B06 using gfortran (tried various version from 8.5 to

9/10/23

BITTU LAMA, … Krishnandu Dey7

8/11/23

ERROR during the analysis of S0 population

Ms Lama, Apologies for not being much of help. If such problem persists you could try other methods

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ERROR during the analysis of S0 population

Ms Lama, Apologies for not being much of help. If such problem persists you could try other methods

8/11/23

Prasanna Kumar Bej cy18d098, Hamada Rezk2

5/25/23

ERROR in calculation of spectrum using Gaussian-09 DFT.

I have the same issue, did you solve it ? On Friday, June 17, 2022 at 4:27:24 PM UTC+2 Prasanna Kumar

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ERROR in calculation of spectrum using Gaussian-09 DFT.

I have the same issue, did you solve it ? On Friday, June 17, 2022 at 4:27:24 PM UTC+2 Prasanna Kumar

5/25/23

Jayashree Nagesh

4/26/23

Fwd: initial condition generation: gaussian.log reading error

Hello, I am using NX-2.4_B06 and the pre-compiled binaries in the $NX/bin directory. There seems to

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Fwd: initial condition generation: gaussian.log reading error

Hello, I am using NX-2.4_B06 and the pre-compiled binaries in the $NX/bin directory. There seems to

4/26/23

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