General Topics

Announcement's	Replies	Views	Last Action
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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Thread Title	Replies	Views	Last Action
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
center is neither atom nor bq	1	1514	Nov 15th 10:42 am Grad
Dihedral Parameterization	0	2163	Nov 11th 8:41 am Grad
RESP	2	2370	Nov 11th 8:28 am Grad
cgmin and occup	2	11048	Nov 9th 2:36 am Andreas

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