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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Relativistic ANO basis sets
2 4795 Jun 22nd 8:34 pm
Ddcr
Could NWCHEM carry out energy decomposition analysis like SAPT?
3 3263 Jun 14th 1:23 pm
Bert
Position restraints in nwchem
1 2276 Jun 11th 9:12 am
Bert
Frozen atoms in frequencies and transition states
3 2153 Jun 7th 8:54 am
Bert
CCSD Optimization
1 2252 Jun 5th 11:49 am
Bert
VIM syntax highlighting for NWCHEM input deck
1 2325 Jun 4th 10:29 am
Edoapra
Wrong ordering of energy levels
2 2703 May 28th 8:31 am
Chloe
NWCHEM fragment file questions
2 2723 May 25th 11:58 am
Bert
mcscf:linear dependent AO basis
3 6131 May 21st 1:05 pm
Huub
How to write input file when I want to use BLYP-D3 method with NWCHEM?
1 2883 May 16th 9:22 am
Edoapra
How to use CBS (Complete Basis Setï¼?in NWCHEM
1 2232 May 4th 8:39 am
Bert
Can I use BLYP-D, PBE-D and BLYP-D3 with NWCHEM?
1 2510 May 4th 6:36 am
Niri
SCS-MP2
1 2857 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 2159 May 3rd 10:16 am
Bert
TZV(2d,2p) basis set
1 2510 May 3rd 9:49 am
Bert
Frequency output
1 1802 May 3rd 9:09 am
Bert
Optimization of unit cell
0 1706 May 2nd 3:34 pm
Deburg0
Compiling NWCHEM without MPI
1 2287 Apr 30th 9:43 am
Edoapra
Projected density of states(PDOS)
0 2860 Apr 29th 9:51 pm
Brynetan
Density of states and np_dimensions
4 4202 Apr 29th 9:45 pm
Brynetan
Help with DFT and Cosmo
5 3976 Apr 23rd 7:48 am
Rpmuller
dft_geopt_problem
9 3941 Apr 19th 12:07 pm
Bert
organic Crystal optimization with plane waves
1 2083 Apr 19th 2:00 am
Gregorio García
lmbfgs minimization algorithm does not seem to work with R-3c space group
0 1831 Apr 18th 2:01 pm
Deburg0
TDDFT for exited state Raman
1 2071 Apr 17th 11:10 am
Niri

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