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 1709 Dec 14th 1:51 pm
Edoapra

Jump to page 1Prev 256789101112Next 25Last
Thread Title Replies Views Last Action
"stack smashing detected" for direct CCSD (development version)
Started By : Chiensh
1 673 Aug 22nd 6:58 pm
Chiensh
NWChem not recognising converged = true
Started By : Jhs5rjs
0 251 Aug 14th 2:20 am
Jhs5rjs
ignore error if movecs file not read
Started By : Jhs5rjs
0 276 Aug 13th 12:54 am
Jhs5rjs
An error in XYZ_PATH calculaion for the String method
Started By : NWfmohri
0 302 Aug 11th 7:07 pm
NWfmohri
std input
Started By : P99
0 375 Aug 3rd 3:52 pm
P99
optimization in qmd problem
Started By : Miblyf
1 384 Jul 28th 5:31 am
Sean
TD-DFT
Started By : Chandra
0 387 Jul 26th 6:20 am
Chandra
Convergence issue - geometry optimisation of excited state
Started By : Gow17
0 366 Jul 21st 6:08 am
Gow17
What do these two mean in an active-space CR-EOMCCSD(T) calculation input?
Started By : Xiongyan21
0 492 Jul 9th 2:18 am
Xiongyan21
Failure to converge DFT geometry opt after ~40 steps
Started By : Zww9
1 587 Jul 7th 3:10 am
Sean
Multi-node DFT convergence problem
Started By : Frank90
6 868 Jun 28th 1:57 am
Frank90
How to improve the speed of dft optimization of Cu in ecp model
Started By : Liuwanqi
4 677 Jun 23rd 1:25 am
Liuwanqi
Curious about specifying amount of memory for MPI.
Started By : Rangsiman
1 380 Jun 20th 3:34 am
Sean
NaN energies in PSPW optimization
Started By : Kianooshk
0 489 Jun 15th 7:08 am
Kianooshk
Ability to control number and orientation of unpaired spins on individual atoms?
Started By : Benderwm
4 440 Jun 12th 12:12 pm
Benderwm
Frequencies Issue "no mirroring in shellfockbld"
Started By : MMassen
0 457 Jun 9th 12:53 am
MMassen
Warning: Lagrange Multiplier tolerance too high???
Started By : Kwaldner
0 500 Jun 3rd 6:44 pm
Kwaldner
Output of ECP matrix elements
Started By : Bob79
0 334 Jun 2nd 1:36 am
Bob79
another qmd problem
Started By : Miblyf
1 418 Jun 1st 3:44 am
Miblyf
A error about convergence criteria in ecp calculation
Started By : Liuwanqi
2 662 May 31st 6:21 pm
Liuwanqi
qmd problem
Started By : Miblyf
2 379 May 30th 4:39 pm
Miblyf
uniform background charge in plane-wave calculations?
Started By : Kwaldner
0 373 May 30th 9:03 am
Kwaldner
how to calculate reaction rates?
Started By : Miblyf
0 394 May 30th 12:56 am
Miblyf
Constraints on an atom for optimization calculations
Started By : Chirag
6 790 May 29th 8:05 am
Chirag
Analysis runs but after a while "Pneb_w_diag: ZHEEV failed" error
Started By : Kianooshk
0 385 May 25th 10:09 am
Kianooshk

Forum >> NWChem's corner >> Running NWChem
Jump to page 1Prev 256789101112Next 25Last



Who's here now Members 0 Guests 2 Bots/Crawler 7


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