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Locked Sticky: Anonymous posting on the NWChem forum has been disabled. Please create an account before posting.
Started By : Bert
0 1781 Feb 2nd 7:13 pm
Bert

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Thread Title Replies Views Last Action
A error about:tddft_diagon: A-B is not positive-definite; try TDA
Started By : Hugh
1 137 Jun 8th 10:15 am
Edoapra
Frozen atoms in frequencies and transition states
Started By : Noraplanas
3 148 Jun 7th 8:54 am
Bert
CCSD Optimization
Started By : Aggelos.avramopoulos
1 118 Jun 5th 11:49 am
Bert
O3LYP and LC-wPBE give different results from G09
Started By : Beulahsu
2 200 Jun 5th 7:17 am
Niri
VIM syntax highlighting for NWCHEM input deck
Started By : Jarvist
1 137 Jun 4th 10:29 am
Edoapra
Wrong ordering of energy levels
Started By : Chloe
2 176 May 28th 8:31 am
Chloe
NWCHEM fragment file questions
Started By : Lmyiop
2 153 May 25th 11:58 am
Bert
mcscf:linear dependent AO basis
Started By : Adam
3 280 May 21st 1:05 pm
Huub
How to write input file when I want to use BLYP-D3 method with NWCHEM?
Started By : Lmyiop
1 161 May 16th 9:22 am
Edoapra
How to use CBS (Complete Basis Set�in NWCHEM
Started By : Lmyiop
1 169 May 4th 8:39 am
Bert
Can I use BLYP-D, PBE-D and BLYP-D3 with NWCHEM?
Started By : Lmyiop
1 180 May 4th 6:36 am
Niri
SCS-MP2
Started By : Lmyiop
1 204 May 3rd 12:27 pm
Bert
How to only optimize the distance between the centers of the rings in pi-pi stacking by NWCHEM?
Started By : Lmyiop
1 138 May 3rd 10:16 am
Bert
TZV(2d,2p) basis set
Started By : Lmyiop
1 163 May 3rd 9:49 am
Bert
Frequency output
Started By : Xactive
1 120 May 3rd 9:09 am
Bert
Optimization of unit cell
Started By : Deburg0
0 127 May 2nd 3:34 pm
Deburg0
Compiling NWCHEM without MPI
Started By : Rpmuller
1 154 Apr 30th 9:43 am
Edoapra
Projected density of states(PDOS)
Started By : Brynetan
0 144 Apr 29th 9:51 pm
Brynetan
Density of states and np_dimensions
Started By : Brynetan
4 258 Apr 29th 9:45 pm
Brynetan
Help with DFT and Cosmo
Started By : Rpmuller
5 282 Apr 23rd 7:48 am
Rpmuller
dft_geopt_problem
Started By : Richard
9 526 Apr 19th 12:07 pm
Bert
organic Crystal optimization with plane waves
Started By : Gregorio GarcĂ­a
1 269 Apr 19th 2:00 am
Gregorio GarcĂ­a
lmbfgs minimization algorithm does not seem to work with R-3c space group
Started By : Deburg0
0 125 Apr 18th 2:01 pm
Deburg0
TDDFT for exited state Raman
Started By : Partha1kundu
1 164 Apr 17th 11:10 am
Niri
MULTIPLICITY
Started By : Rogercuevas
1 191 Apr 13th 8:13 am
Marcindulak

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