General Topics

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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
How to calculate polarizability
2 3496 Nov 1st 7:02 pm
NWfmohri
NWCHEM 4.5
1 1365 Oct 25th 9:29 am
Grad
Output file Analysis
3 1952 Oct 25th 9:05 am
Grad
NWChem 6.3 PSPW Car-Parrinello Problem
0 1627 Oct 23rd 7:28 am
Frank d
Understanding Gaussian cube output of total density using DPLOT
1 3861 Oct 17th 3:21 pm
Edoapra
plt files from nwchem
5 4267 Oct 17th 6:19 am
Hhg

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