General Topics

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Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
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Thread Title Replies Views Last Action
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
strange dipole derivatives
1 1950 Jan 7th 4:34 pm
Edoapra
Periodic Molecular Dynamics/Moleulcar Mechanics
0 1341 Jan 7th 6:48 am
Christopher.lee
esp restrain
14 4641 Jan 2nd 7:43 am
P99
Fixing lattice angles
0 1448 Dec 20th 2:54 am
Christopher.lee
Calculation of atomic dipole for each atom in molecule seperately.
1 1547 Dec 19th 9:44 am
Niri
Uniform E field for Real Time TD-DFT?
1 1636 Dec 19th 9:30 am
Niri
Help in Z matrix
5 2608 Dec 10th 4:30 am
Faith
how to fix origin?
3 1639 Dec 2nd 4:14 pm
Y.t.azar
Different ECP assignments for the same type of atoms
5 1828 Dec 1st 7:45 am
Niri
Please Help... Script is not working
0 1247 Nov 29th 10:55 am
Grad
ECCE: Number of shell charges doesn't match basis set
0 1576 Nov 22nd 9:27 pm
Galo

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