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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1223 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
TDDFT QMD with initial coordinates and velocities from different software
Started By : Salle008
4 243 Feb 28th 6:50 pm
Edoapra
TCE restart on BlueGene/Q
Started By : Masterluke
10 377 Feb 25th 7:18 pm
Xiongyan21
Visualization of Electric Field/Electron Density Calculations and other questions
Started By : Philly
0 271 Feb 23rd 1:00 pm
Philly
CCSD 2emet 9 returns error
Started By : Vladimir
5 756 Feb 22nd 8:14 pm
Xiongyan21
CCSD(T) OpenMP Threads
Started By : Chiensh
4 710 Feb 22nd 4:15 pm
Jhammond
relaxed CCSD density matrix
Started By : Kaunlao
1 218 Feb 22nd 12:56 pm
Jhammond
TCE CCSD(T) fail when MCDRAM is cache mode
Started By : Chiensh
1 196 Feb 22nd 12:51 pm
Jhammond
Multithreading in NWChem
Started By : Thomasklau
1 237 Feb 22nd 12:48 pm
Jhammond
TDDFT Convergence Issues
Started By : CaptainCluster
0 201 Feb 20th 5:50 am
CaptainCluster
CCSD convergence problems with tighter lindep:tol parameter
Started By : Ctu
0 198 Feb 19th 9:31 am
Ctu
DFT calculations with fractional numbers of electrons
Started By : Superrice
1 293 Feb 9th 6:54 pm
Niri
batch run
Started By : Faklerus
4 270 Feb 1st 10:43 am
Edoapra
Running nwchem 6.8 in serial
Started By : Jasno
2 224 Feb 1st 10:30 am
Edoapra
MPI error when running Metadynamics example
Started By : Salle008
2 290 Jan 31st 4:41 pm
Salle008
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature
Started By : Salle008
6 303 Jan 31st 4:40 pm
Salle008
Using the PW86 + PBE XC functional with XDM in nwchem
Started By : Gh3orghiu
1 199 Jan 29th 7:15 am
Gh3orghiu
DFT-D3 calculations are failing
Started By : Mizuchi
2 234 Jan 29th 4:30 am
Mizuchi
Periodic Boundary Condition
Started By : Nodeterz
1 373 Jan 23rd 7:11 am
Sean
Number of MPI Task Per Note when ARMCI_NETWORK=OpenIB and MCDRAM
Started By : Chiensh
1 217 Jan 22nd 10:35 am
Edoapra
Calculation of SO-Potential from ECP?
Started By : Sparks
4 191 Jan 19th 10:25 am
Sparks
Calculation of SO-Potential from ECP?
Started By : Sparks
0 143 Jan 17th 8:27 am
Sparks
Dunning's aug-cc basis set convergence
Started By : Amalbavera
5 386 Jan 16th 4:24 pm
Amalbavera
Issue with NWChem 6.6
Started By : JamesFlores
0 609 Jan 16th 2:05 am
JamesFlores
nwxc_input is not in this build of NWChem
Started By : Xiongyan21
1 189 Jan 11th 11:53 pm
Xiongyan21
Convergence problems with Au cluster1 2
Started By : Alessandro.chiesa
19 3973 Jan 8th 9:28 pm
Xiongyan21

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