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This is a forum for NWChem users to engage in discussion and post questions related to NWChem.

Please feel free to provide any kind of feedback: positive, negative, neutral, etc ... For example: I have tried ten times to download the tarball file for NWChem 7.2.2 and the download never completed in full.

If you have problem posting to this forum, please email to nwchemgit@gmail.com

You might want to look for a solution to your NWChem problem by searching through the posting of the archived forum at https://nwchemgit.github.io/Archived-Forum.html

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Please provide as many details as possible by attaching input and output files to your posting.

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PS Please avoid using screenshots in your postings when possible. Text files in attachment are much easier to deal with.

0 selected

Javier Hernández Rojas, … Edoardo Aprà21

Apr 23

$ octave --version GNU Octave, version 6.4.0 Copyright (C) 2021 The Octave Project Developers. On

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$ octave --version GNU Octave, version 6.4.0 Copyright (C) 2021 The Octave Project Developers. On

Apr 23

Roshan Pudasaini

Apr 22

Reagrding ONIOM calculation

Hello everyone, I am trying to optimize an isotope of H above N in HIstidine with ONIOM. I want to

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Reagrding ONIOM calculation

Hello everyone, I am trying to optimize an isotope of H above N in HIstidine with ONIOM. I want to

Apr 22

Roshan Pudasaini, … Edoardo Aprà4

Apr 22

Regarding specification of atom in oxidation state

Thank you for your answer. Best Regards, Roshan On Thursday 18 April 2024 at 04:13:23 UTC+5:45

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Regarding specification of atom in oxidation state

Thank you for your answer. Best Regards, Roshan On Thursday 18 April 2024 at 04:13:23 UTC+5:45

Apr 22

Bushra Alam, Edoardo Aprà3

Apr 19

Charge/Electron transfer with QMD FSSH module

Hello, Thank you for the information regarding the Mulliken charges, it was very helpful. Do you know

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Charge/Electron transfer with QMD FSSH module

Hello, Thank you for the information regarding the Mulliken charges, it was very helpful. Do you know

Apr 19

Ziyang Wei, Edoardo Aprà3

Apr 17

make error in 7.2.2, cannot find -ldmapp

Dear Edoardo, Many thanks for the advice. Removing -ldmapp indeed works. I have other problems when

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make error in 7.2.2, cannot find -ldmapp

Dear Edoardo, Many thanks for the advice. Removing -ldmapp indeed works. I have other problems when

Apr 17

Tobias Glossmann, Edoardo Aprà6

Apr 15

eaf_open failed error in 7.2.2

The limit value of 3760000 is a bit on the low side. Anyhow, if you could monitor the content of /

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eaf_open failed error in 7.2.2

The limit value of 3760000 is a bit on the low side. Anyhow, if you could monitor the content of /

Apr 15

Liam, Edoardo Aprà6

Apr 14

Turning damping and level shift on/off

Simple Input file start geometry units bohr Mg -0.00000 -0.00000 0.00000 O -0.00000 -0.00000 3.97138

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Turning damping and level shift on/off

Simple Input file start geometry units bohr Mg -0.00000 -0.00000 0.00000 O -0.00000 -0.00000 3.97138

Apr 14

Hadeel Moustafa, Edoardo Aprà5

Mar 27

Extracting Final Optimized Geometry from NWChem Output

Instead, if you want simply NWChem to reuse the last geometry, the restart option is what you want to

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Extracting Final Optimized Geometry from NWChem Output

Instead, if you want simply NWChem to reuse the last geometry, the restart option is what you want to

Mar 27

Stephen Weitzner2

Mar 19

CBS extrapolation of CCSD(T) energies with TCE

Apologies, I think I just misunderstood the naming convention being used here. It seems that the

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CBS extrapolation of CCSD(T) energies with TCE

Apologies, I think I just misunderstood the naming convention being used here. It seems that the

Mar 19

Subin Adhikari, Edoardo Aprà5

Mar 14

HOMO-1 and LUMO+1 energies

Thank you for the info. SA On Thursday, March 14, 2024 at 6:03:02 AM UTC+5:45 Edoardo Aprà wrote:

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HOMO-1 and LUMO+1 energies

Thank you for the info. SA On Thursday, March 14, 2024 at 6:03:02 AM UTC+5:45 Edoardo Aprà wrote:

Mar 14

Prasanta Nag, niri....@gmail.com2

Mar 13

incompatibility of orbeta and velocity

Hi, If both velocity and orbeta are requested in the property block, orbeta is disabled. Your results

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incompatibility of orbeta and velocity

Hi, If both velocity and orbeta are requested in the property block, orbeta is disabled. Your results

Mar 13

Mohammad Shakiba, Edoardo Aprà2

Mar 12

Printing Hamiltonian matrix in NWChem

By adding print graddebug fcore in the mcscf input field, you will get some matrices in the output,

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Printing Hamiltonian matrix in NWChem

By adding print graddebug fcore in the mcscf input field, you will get some matrices in the output,

Mar 12

Szabolcs Góger3

Mar 12

Property fails with cphf_solve2:SCF residual greater than 1d-2

Dear Community, Wile the issue is still not fully resolved, I am almost convinced that the underlying

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Property fails with cphf_solve2:SCF residual greater than 1d-2

Dear Community, Wile the issue is still not fully resolved, I am almost convinced that the underlying

Mar 12

Mar 12

cphf_solve2:SCF residual greater than 1d-2

Dear all, I am using GIAO method to calculated rotatory strength. I got an error:cphf_solve2:SCF

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cphf_solve2:SCF residual greater than 1d-2

Dear all, I am using GIAO method to calculated rotatory strength. I got an error:cphf_solve2:SCF

Mar 12

Hadeel Moustafa, Edoardo Aprà2

Mar 7

restart a dft calculation

I am not 100% sure I understand this question. Anyhow, the recommend syntax of a restart file is to

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restart a dft calculation

I am not 100% sure I understand this question. Anyhow, the recommend syntax of a restart file is to

Mar 7

Mar 4

Understanding CCSDTA amplitudes

I am trying to calculate EOM-CCSDTA singles and doubles contributions. My approach is, taking this

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Understanding CCSDTA amplitudes

I am trying to calculate EOM-CCSDTA singles and doubles contributions. My approach is, taking this

Mar 4

J Giaccai, Edoardo Aprà2

Feb 27

failure in DFT calculation

Your DFT calculation was almost converged. You simply need to increase SCF cycles (maxiter). Another

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failure in DFT calculation

Your DFT calculation was almost converged. You simply need to increase SCF cycles (maxiter). Another

Feb 27

Johannes Stöckelmaier, Edoardo Aprà4

Feb 11

Bug report: Massive slowdown/hang when using more than 2 MPI processes

I am not 100% sure I understand how you are using NWChem. Could you please post the script you are

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Bug report: Massive slowdown/hang when using more than 2 MPI processes

I am not 100% sure I understand how you are using NWChem. Could you please post the script you are

Feb 11

Balogh Szabolcs, Edoardo Aprà2

Feb 2

Wall time higher than CPU-time?

If any part of the code uses threading (eg linear algebra threading, OpenMP parallelization in NWChem

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Wall time higher than CPU-time?

If any part of the code uses threading (eg linear algebra threading, OpenMP parallelization in NWChem

Feb 2

Feb 1

RT TDDFT Light Propagation vs Polarization axis

I am currently using RT TDDFT to attempt to model the mechanism for laser induced damage in liquid

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RT TDDFT Light Propagation vs Polarization axis

I am currently using RT TDDFT to attempt to model the mechanism for laser induced damage in liquid

Feb 1

Balogh Szabolcs, Edoardo Aprà2

Jan 29

ARMCI Error: 1:dft_fitcd: cannot allocate ERI:

This is a memory error. You can either try to increase the memory line https://nwchemgit.github.io/

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ARMCI Error: 1:dft_fitcd: cannot allocate ERI:

This is a memory error. You can either try to increase the memory line https://nwchemgit.github.io/

Jan 29

Davood B. Dar, niri....@gmail.com2

Jan 25

Using DFT orbitals to compute Hartree fock one and two electron integrals

Hi Davood, Here's an example input. The first dft block will compute the energy at the B3LYP

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Using DFT orbitals to compute Hartree fock one and two electron integrals

Hi Davood, Here's an example input. The first dft block will compute the energy at the B3LYP

Jan 25

Szabolcs Góger, Daniel Mejia Rodriguez3

Jan 19

X2C calculation crashing

Dear Daniel, Thank you; the problem seems to be indeed fixed in the master branch. Best, Szabolcs On

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X2C calculation crashing

Dear Daniel, Thank you; the problem seems to be indeed fixed in the master branch. Best, Szabolcs On

Jan 19

Johannes Stöckelmaier

Jan 17

QM/MM calculation with implicit solvent

Dear NWChem community! I want to discuss with you the use of implicit solvent together with using

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QM/MM calculation with implicit solvent

Dear NWChem community! I want to discuss with you the use of implicit solvent together with using

Jan 17

Carles, … Angelo Rossi8

Jan 15

RT-TDDFT: non-dipole corrections

Dear Carles, I got it now! I completely failed to take into account the addition of an external field

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RT-TDDFT: non-dipole corrections

Dear Carles, I got it now! I completely failed to take into account the addition of an external field

Jan 15

Denise Dilshener, Niri Govind4

Jan 12

TDDFT excited states

Hi Denise, We have not implemented this between excited states. I think the multiwfn program will do

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TDDFT excited states

Hi Denise, We have not implemented this between excited states. I think the multiwfn program will do

Jan 12

Hideyuki Hayashi, Edoardo Aprà4

Jan 10

Constraints in QM/MM calculations

That the lines set geometry "geometry" constraints spring dihedral 6 1 2 3 5.0 30 end

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Constraints in QM/MM calculations

That the lines set geometry "geometry" constraints spring dihedral 6 1 2 3 5.0 30 end

Jan 10

Roshan Pudasaini, Edoardo Aprà2

Jan 5

How to assign basis set to isotope of hydrogen

You can use the "BSE" keyword to use the basis set exchange library directly from NWChem,

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How to assign basis set to isotope of hydrogen

You can use the "BSE" keyword to use the basis set exchange library directly from NWChem,

Jan 5

Denise Dilshener, Edoardo Aprà2

Jan 2

tddft error "no mirroring in shellfockbld" meaning

The warning message "no mirroring in shellfockbld" appears when there is not enough global

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tddft error "no mirroring in shellfockbld" meaning

The warning message "no mirroring in shellfockbld" appears when there is not enough global

Jan 2

12/30/23

x2c could not find ao basis

Dear NWChem community! I am testing X2C calculations for a platinum complex, and am constantly

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x2c could not find ao basis

Dear NWChem community! I am testing X2C calculations for a platinum complex, and am constantly

12/30/23

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