Running NWChem

From NWChem

Topics related to running NWChem
Jump to: navigation, search

Announcement's Replies Views Last Action
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 35 Dec 14th 1:51 pm
Edoapra
Bug in Raman code
Started By : Sean
0 2066 Feb 2nd 5:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2189 Jan 28th 1:50 pm
Edoapra

Jump to page 1Prev 252345678Next 25Last
Thread Title Replies Views Last Action
TCE crashes when large number of virtuals is frozen
Started By : Jmargraf
2 92 Sep 9th 5:38 am
Jmargraf
bsse calculation problem:
Started By : Gumnaam
1 142 Sep 5th 5:10 pm
Edoapra
Calculation singlet biradical energy of large structure
Started By : Zww9
2 139 Aug 29th 9:30 am
Zww9
NWChem MPI-PR does not work with OpenMPI 2.1.1.
Started By : Chiensh
0 93 Aug 28th 11:56 pm
Chiensh
An error related to the specified geometry in NWPW model
Started By : Liuwanqi
1 84 Aug 28th 3:40 am
Sean
NWChem (development version) on KNL+Infiniband
Started By : Chiensh
1 137 Aug 22nd 7:00 pm
Chiensh
"stack smashing detected" for direct CCSD (development version)
Started By : Chiensh
1 153 Aug 22nd 6:58 pm
Chiensh
NWChem not recognising converged = true
Started By : Jhs5rjs
0 83 Aug 14th 2:20 am
Jhs5rjs
ignore error if movecs file not read
Started By : Jhs5rjs
0 74 Aug 13th 12:54 am
Jhs5rjs
An error in XYZ_PATH calculaion for the String method
Started By : NWfmohri
0 74 Aug 11th 7:07 pm
NWfmohri
std input
Started By : P99
0 107 Aug 3rd 3:52 pm
P99
optimization in qmd problem
Started By : Miblyf
1 116 Jul 28th 5:31 am
Sean
TD-DFT
Started By : Chandra
0 109 Jul 26th 6:20 am
Chandra
Convergence issue - geometry optimisation of excited state
Started By : Gow17
0 108 Jul 21st 6:08 am
Gow17
What do these two mean in an active-space CR-EOMCCSD(T) calculation input?
Started By : Xiongyan21
0 173 Jul 9th 2:18 am
Xiongyan21
Failure to converge DFT geometry opt after ~40 steps
Started By : Zww9
1 161 Jul 7th 3:10 am
Sean
Multi-node DFT convergence problem
Started By : Frank90
6 299 Jun 28th 1:57 am
Frank90
How to improve the speed of dft optimization of Cu in ecp model
Started By : Liuwanqi
4 216 Jun 23rd 1:25 am
Liuwanqi
Curious about specifying amount of memory for MPI.
Started By : Rangsiman
1 170 Jun 20th 3:34 am
Sean
NaN energies in PSPW optimization
Started By : Kianooshk
0 158 Jun 15th 7:08 am
Kianooshk
Ability to control number and orientation of unpaired spins on individual atoms?
Started By : Benderwm
4 169 Jun 12th 12:12 pm
Benderwm
Frequencies Issue "no mirroring in shellfockbld"
Started By : MMassen
0 173 Jun 9th 12:53 am
MMassen
Warning: Lagrange Multiplier tolerance too high???
Started By : Kwaldner
0 155 Jun 3rd 6:44 pm
Kwaldner
Output of ECP matrix elements
Started By : Bob79
0 127 Jun 2nd 1:36 am
Bob79
another qmd problem
Started By : Miblyf
1 163 Jun 1st 3:44 am
Miblyf

Forum >> NWChem's corner >> Running NWChem
Jump to page 1Prev 252345678Next 25Last



Who's here now Members 0 Guests 0 Bots/Crawler 7


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC