Running NWChem

Announcement's Replies Views Last Action
Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

Jump to page 1Prev 252345678Next 25Last
Thread Title Replies Views Last Action
Running the ET(electronic coupling) module
2 430 May 27th 6:41 pm
Nishat
Hyperpolarizability of HF1 2
16 827 May 24th 5:18 pm
Xiongyan21
Nwchem vibrational analysis for adsorbed species
1 145 May 23rd 12:37 am
Xiongyan21
restart RT-TDDFT
2 952 May 16th 6:33 am
Shima
Continue calculations from last point
2 1599 May 16th 6:16 am
Shima
task gradient failed
1 181 May 14th 12:26 pm
Edoapra
No output in CDFT calculation after running long time
0 146 May 3rd 10:46 pm
Jabed
Can Intel MKL make NWCHEM faster in fluorescence calculation?
4 301 Apr 26th 11:33 pm
Xiongyan21
Quantum computing DUCC fails for uracil
1 185 Apr 23rd 10:25 pm
Xiongyan21
Quantum computing bare Hamitonian fails for uracil
0 179 Apr 22nd 12:43 am
Xiongyan21
CCSD Lambda iteration divergence in open-shell anions
0 181 Apr 21st 4:40 am
A-kornev1971
"band_Grsm_list_start:get heap 0" error
1 140 Apr 16th 4:19 pm
Edoapra
Freq Calculation Error
1 196 Mar 31st 11:27 am
Edoapra
NEB-CI
0 164 Mar 31st 11:16 am
Reza
Proper way to restart geometry optimization
1 231 Mar 17th 5:58 pm
Edoapra
TCE(CCSD(T)) crash during integral transformation
3 248 Mar 13th 11:26 am
Edoapra
Setting Memory by Environment Variables
2 215 Mar 12th 9:04 pm
Chiensh
NWChem 7.0 Memory Error "dneadiag: ysyev err.ne.0"
2 231 Mar 12th 5:29 pm
Florianj
How to prevent any modification of input geometry
2 275 Feb 25th 2:42 am
MoritzBraun
Repeated messages: Unable to open benzene.nw --- appending .nw
2 261 Feb 20th 11:39 pm
MoritzBraun
-esp.cube and -esp.cube_eld.cube files
4 431 Feb 10th 11:05 am
Edoapra
VSCF crash with "util_jacobi: ierr 1"
2 378 Jan 27th 8:12 am
Epj
CPMD mapping error
0 301 Jan 20th 12:52 pm
Minia8
convergence issue
0 276 Jan 16th 10:42 am
Garfield
Metadynamics with NWChem
3 1916 Jan 13th 12:55 pm
Chukwuk

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