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
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
dft_CPHF2_read: failed to open./qmd_props.aoresp_fiao_f1
1 268 Jan 4th 8:35 pm
Xiongyan21
QMD to simulate time-resolved IR
5 731 Jan 2nd 9:38 pm
Xiongyan21
A question of car-parrinello dynamics
0 248 Dec 27th 4:33 am
Miblyf
Is there any possible to run qmd module collaborated with SMD model?
4 506 Dec 13th 6:59 pm
Miblyf
How to control maxiter in "task pspw optimize"?
0 272 Dec 10th 5:37 pm
Jwkeller
NWPW " program stopped due to: internal error" at Molecular Dipole wrt Center Mass
0 318 Dec 9th 12:56 am
Chiensh

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