Running NWChem

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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

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Thread Title Replies Views Last Action
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
ET module (intra-molecular electron transfer coupling calculation)
0 306 Dec 2nd 8:34 pm
Nishat
relaxed CCSD density matrix
2 1186 Nov 20th 4:30 pm
BogdanRutskoy
dlot with previous movecs
0 398 Nov 7th 3:52 am
Marcel
Size of Cube file
1 387 Oct 28th 10:44 am
Edoapra
scf: no. of closed-shell elecrons is not even
1 412 Oct 23rd 10:02 am
Edoapra
'noautoz'
4 3099 Oct 22nd 9:57 am
Edoapra
QA test neb-fch3cland neb-isobutene can converge
0 468 Oct 18th 8:55 pm
Xiongyan21
Error in DPlot: VIEW and nOrb > 1 conflict
1 503 Sep 9th 1:38 pm
Edoapra
Can optical rotation calculation with dft use aug-cc-pvdz
1 439 Sep 5th 4:32 pm
Xiongyan21
Problem using dispersion corrections (PBE-D4) in PSPW module
1 606 Aug 30th 9:20 am
Florianj
SCF residual greater than 1d-2 error for Raman calculation
3 415 Aug 29th 10:01 am
Edoapra
Post-treatment of water RT-TDDFT exercise
0 380 Aug 28th 8:08 am
Mukkore
error load output with gabedit 2.5.0 nwchem 6.8
5 528 Aug 27th 9:24 am
Edoapra

Forum >> NWChem's corner >> Running NWChem
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