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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Edoapra

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Thread Title Replies Views Last Action
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
Electrostatic Potential Fit
0 2124 Mar 6th 9:58 am
P99

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