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
0 275 Dec 14th 1:51 pm
Edoapra

Jump to page 1Prev 2545678910Next 25Last
Thread Title Replies Views Last Action
qmd problem
Started By : Miblyf
2 216 May 30th 4:39 pm
Miblyf
uniform background charge in plane-wave calculations?
Started By : Kwaldner
0 211 May 30th 9:03 am
Kwaldner
how to calculate reaction rates?
Started By : Miblyf
0 198 May 30th 12:56 am
Miblyf
Constraints on an atom for optimization calculations
Started By : Chirag
6 314 May 29th 8:05 am
Chirag
Analysis runs but after a while "Pneb_w_diag: ZHEEV failed" error
Started By : Kianooshk
0 205 May 25th 10:09 am
Kianooshk
Tips for black box scf convergence
Started By : Jhs5rjs
3 1289 May 21st 7:56 am
Xiongyan21
Problem with CCSD on multiple nodes
Started By : Jpg
0 204 May 11th 3:38 pm
Jpg
bgj_get_scf_dens: could not read mo vectors
Started By : Alvert92
0 188 Apr 21st 6:48 am
Alvert92
Spin of excited states from TDDFT
Started By : Alvert92
3 270 Apr 21st 4:13 am
Sean
DFT with Cuda
Started By : Faklerus
1 386 Apr 20th 10:04 am
Edoapra
what is nwchem's tolerance of single node failure in a cluster?
Started By : Gutow
2 201 Apr 18th 5:13 am
Gutow
Task only to symmetrize geometry or to print numerical gradient geometries.
Started By : Vladimir
0 190 Apr 18th 12:22 am
Vladimir
Doublet (Mult 2) case of MP2
Started By : Kswkoren
2 303 Apr 13th 5:39 am
Kswkoren
TDDFT error
Started By : Marcel
2 267 Apr 13th 1:09 am
Marcel
Run dntmc failed with an error in Communication
Started By : Sophia Wu
1 226 Apr 12th 11:30 pm
Sophia Wu
DPLOT in RT-TDDFT
Started By : Vinayak
2 265 Apr 8th 2:55 am
Vinayak
SCF Performance for Different ARMCI_Network on Socket-based KNL Cluster
Started By : Chiensh
7 489 Apr 7th 8:44 pm
Chiensh
How to Set Size of Global Array?
Started By : Yliu
4 282 Mar 30th 7:50 pm
Yliu
Tosylate ion using pw-dft with pbc
Started By : Apoorv94
0 184 Mar 30th 6:10 am
Apoorv94
Wrong geometry of ru complex with pbc using pw-dft
Started By : Apoorv94
0 188 Mar 30th 6:05 am
Apoorv94
When using DFT, an error occur while trying to read or write to disk space
Started By : Gougourun
11 490 Mar 28th 5:49 pm
Gougourun
newbie Centos7 install
Started By : Mikemp
1 315 Mar 27th 2:11 pm
Edoapra
geometry optimization: questions on overwriting, Hessian and DFT convergence criteria
Started By : Deligkaris
0 287 Mar 21st 6:57 am
Deligkaris
DFT Energy failure during calculation
Started By : Kswkoren
2 382 Mar 17th 4:18 pm
Kswkoren
Error reading mo vectors depending on number of CPUs
Started By : Alvert92
0 243 Mar 15th 10:13 am
Alvert92

Forum >> NWChem's corner >> Running NWChem
Jump to page 1Prev 2545678910Next 25Last



Who's here now Members 1 Guests 3 Bots/Crawler 9
Jhammond


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