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
Periodic Molecular Dynamics/Moleulcar Mechanics	0	1338	Jan 7th 6:48 am Christopher.lee
esp restrain	14	4638	Jan 2nd 7:43 am P99
Fixing lattice angles	0	1445	Dec 20th 2:54 am Christopher.lee
Calculation of atomic dipole for each atom in molecule seperately.	1	1544	Dec 19th 9:44 am Niri
Uniform E field for Real Time TD-DFT?	1	1633	Dec 19th 9:30 am Niri
Help in Z matrix	5	2605	Dec 10th 4:30 am Faith
how to fix origin?	3	1636	Dec 2nd 4:14 pm Y.t.azar
Different ECP assignments for the same type of atoms	5	1825	Dec 1st 7:45 am Niri
Please Help... Script is not working	0	1244	Nov 29th 10:55 am Grad
ECCE: Number of shell charges doesn't match basis set	0	1573	Nov 22nd 9:27 pm Galo
center is neither atom nor bq	1	1511	Nov 15th 10:42 am Grad
Dihedral Parameterization	0	2160	Nov 11th 8:41 am Grad
RESP	2	2367	Nov 11th 8:28 am Grad
cgmin and occup	2	11045	Nov 9th 2:36 am Andreas
How to calculate polarizability	2	3493	Nov 1st 7:02 pm NWfmohri
NWCHEM 4.5	1	1362	Oct 25th 9:29 am Grad
Output file Analysis	3	1949	Oct 25th 9:05 am Grad
NWChem 6.3 PSPW Car-Parrinello Problem	0	1624	Oct 23rd 7:28 am Frank d
Understanding Gaussian cube output of total density using DPLOT	1	3858	Oct 17th 3:21 pm Edoapra
plt files from nwchem	5	4264	Oct 17th 6:19 am Hhg
error dft_inpana: non-integral # of electrons ?	2	1875	Oct 16th 7:34 pm Mlozano
error about input	4	2038	Oct 16th 7:33 pm Mlozano
NBO dipole analysis	0	1715	Oct 8th 3:49 am P99
Charge on each entity	1	1666	Oct 7th 2:23 pm Niri
What are the function calls necessary to get basis set and geometry handles?	1	1826	Oct 7th 2:21 pm Niri

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