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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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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

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

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