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
Optimization of unit cell	0	1707	May 2nd 3:34 pm Deburg0
Compiling NWCHEM without MPI	1	2288	Apr 30th 9:43 am Edoapra
Projected density of states(PDOS)	0	2861	Apr 29th 9:51 pm Brynetan
Density of states and np_dimensions	4	4203	Apr 29th 9:45 pm Brynetan
Help with DFT and Cosmo	5	3977	Apr 23rd 7:48 am Rpmuller
dft_geopt_problem	9	3942	Apr 19th 12:07 pm Bert
organic Crystal optimization with plane waves	1	2084	Apr 19th 2:00 am Gregorio García
lmbfgs minimization algorithm does not seem to work with R-3c space group	0	1832	Apr 18th 2:01 pm Deburg0
TDDFT for exited state Raman	1	2072	Apr 17th 11:10 am Niri
MULTIPLICITY	1	5016	Apr 13th 8:13 am Marcindulak
Precision of the parameters in trj file	2	1919	Apr 13th 12:30 am Guo
NaNO3 optimization does not converge	0	1698	Apr 8th 2:09 pm Deburgess
IR frequencies of NaNO3 crystal	0	2481	Apr 6th 7:44 pm Deburgess
Problem doing calculation with ~20000 bqs	2	1778	Mar 16th 10:46 am Niri
Grid integrated density problem	3	4850	Mar 7th 1:24 pm Bert
Electron transfer between fragments of a conjugated molecule	1	2664	Mar 7th 12:10 pm Bert
did anyone know how to deal with the "Dimension mwm too small" error in md	1	1925	Mar 7th 12:00 pm Bert
Electrostatic Potential Fit	0	2124	Mar 6th 9:58 am P99
how to plot the potential distribution including internal HF, XC etc, and external E-field etc	1	2103	Mar 2nd 7:48 am Niri
PDCharges	12	3698	Feb 17th 6:54 pm Bert
COSMO convergence	7	3534	Feb 16th 7:27 am P99
I can't post in the compiling session	4	4263	Feb 9th 4:44 am Marcindulak
includestress vs includelattice	1	2369	Feb 7th 12:30 pm Bylaska
electron transfer: how can I calculate products structure?	3	2960	Feb 1st 10:41 am Bert
TDDFT output question	4	3336	Feb 1st 10:37 am Guest -
plane wave and band: why(how) are they different?	3	2505	Jan 30th 4:28 pm Guest -

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