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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 García	1	269	Apr 19th 2:00 am Gregorio García
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
Precision of the parameters in trj file Started By : Guo	2	118	Apr 13th 12:30 am Guo

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