General Topics

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
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Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
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strange dipole derivatives
1 1949 Jan 7th 4:34 pm
Edoapra
Periodic Molecular Dynamics/Moleulcar Mechanics
0 1340 Jan 7th 6:48 am
Christopher.lee
esp restrain
14 4640 Jan 2nd 7:43 am
P99
Fixing lattice angles
0 1447 Dec 20th 2:54 am
Christopher.lee
Calculation of atomic dipole for each atom in molecule seperately.
1 1546 Dec 19th 9:44 am
Niri
Uniform E field for Real Time TD-DFT?
1 1635 Dec 19th 9:30 am
Niri
Help in Z matrix
5 2607 Dec 10th 4:30 am
Faith
how to fix origin?
3 1638 Dec 2nd 4:14 pm
Y.t.azar
Different ECP assignments for the same type of atoms
5 1827 Dec 1st 7:45 am
Niri
Please Help... Script is not working
0 1246 Nov 29th 10:55 am
Grad
ECCE: Number of shell charges doesn't match basis set
0 1575 Nov 22nd 9:27 pm
Galo
center is neither atom nor bq
1 1513 Nov 15th 10:42 am
Grad
Dihedral Parameterization
0 2162 Nov 11th 8:41 am
Grad
RESP
2 2369 Nov 11th 8:28 am
Grad
cgmin and occup
2 11047 Nov 9th 2:36 am
Andreas
How to calculate polarizability
2 3495 Nov 1st 7:02 pm
NWfmohri
NWCHEM 4.5
1 1364 Oct 25th 9:29 am
Grad
Output file Analysis
3 1951 Oct 25th 9:05 am
Grad
NWChem 6.3 PSPW Car-Parrinello Problem
0 1626 Oct 23rd 7:28 am
Frank d
Understanding Gaussian cube output of total density using DPLOT
1 3860 Oct 17th 3:21 pm
Edoapra
plt files from nwchem
5 4266 Oct 17th 6:19 am
Hhg
error dft_inpana: non-integral # of electrons ?
2 1877 Oct 16th 7:34 pm
Mlozano
error about input
4 2040 Oct 16th 7:33 pm
Mlozano
NBO dipole analysis
0 1717 Oct 8th 3:49 am
P99
Charge on each entity
1 1668 Oct 7th 2:23 pm
Niri
What are the function calls necessary to get basis set and geometry handles?
1 1828 Oct 7th 2:21 pm
Niri

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