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
NWCHEM fragment file questions	2	2724	May 25th 11:58 am Bert
mcscf:linear dependent AO basis	3	6132	May 21st 1:05 pm Huub
How to write input file when I want to use BLYP-D3 method with NWCHEM?	1	2884	May 16th 9:22 am Edoapra
How to use CBS (Complete Basis Setï¼?in NWCHEM	1	2233	May 4th 8:39 am Bert
Can I use BLYP-D, PBE-D and BLYP-D3 with NWCHEM?	1	2511	May 4th 6:36 am Niri
SCS-MP2	1	2858	May 3rd 12:27 pm Bert
How to only optimize the distance between the centers of the rings in pi-pi stacking by NWCHEM?	1	2160	May 3rd 10:16 am Bert
TZV(2d,2p) basis set	1	2511	May 3rd 9:49 am Bert
Frequency output	1	1803	May 3rd 9:09 am Bert
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

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