General Topics

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
 0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 13620 Dec 14th 2:51 pm
Edoapra

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dummy charge for help
 1 1533 Mar 18th 5:23 pm
Tfliu
ET model for help
 5 1647 Mar 17th 5:06 pm
Tfliu
run spherical atom with evenly distributed valence electron
 1 2231 Mar 14th 2:07 pm
Edoapra
CCSD(T) error
 2 1861 Mar 14th 9:53 am
Edoapra
dft optimization failed
 1 1641 Mar 12th 10:08 am
Mhiranya
unknown field hyperbolic
 2 1501 Mar 12th 6:29 am
Grad
mult value calculation for the DFT-NEB calculation
 3 2847 Mar 10th 5:01 pm
MattZ
calculation of electronic coupling for help
 2 1990 Mar 7th 12:17 am
Tfliu
Please suggest Ultrasoft Pseudopotential for Cerium
 0 1519 Mar 6th 3:39 am
Harsh Somani
NWChem Example
 1 2848 Feb 21st 2:20 pm
Philip007
CPHF convergence issues
 0 1566 Feb 21st 1:51 pm
MSiebert
DPlot: Failed to allocate values 0
 2 1983 Feb 18th 12:28 pm
Philip007
unit of energy used in NWChem
 1 1919 Feb 18th 10:56 am
Edoapra
What is the atom_index in Metadynamic block
 1 1106 Feb 17th 6:34 pm
Lyzhao
DPlot: Failed to allocate values 0
 0 1107 Feb 17th 3:04 pm
Philip007
Homo and Lumo energies
 0 1311 Feb 16th 12:03 am
Auwalu
Job not completed..
 1 1588 Feb 7th 12:48 pm
Edoapra
How to calculate the Free energy
 1 2782 Feb 2nd 3:55 pm
Mhiranya
DFT-NEB calculation stops give error
 0 1892 Feb 2nd 11:52 am
Sanjib
How to do transition state calculations using nwchem...
 2 2333 Jan 30th 1:49 pm
Mhiranya
ESP fit and bq charges
 1 1603 Jan 30th 8:56 am
Mhiranya
Kinetic energy from correlated density matrix
 1 1718 Jan 24th 11:05 am
Huub
Convergence problem...
 7 2382 Jan 23rd 9:50 pm
Mhiranya
How to do TDDFT calculations in solvent?
 2 3241 Jan 17th 3:03 am
Y.t.azar
appropriate units for mu when using range-separated functional?
 1 1843 Jan 15th 9:22 pm
Niri
User defined parameter file for molecular dynamics
 0 1557 Jan 10th 3:42 am
Christopher.lee

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