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
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 GarcĂ­a
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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