Running NWChem


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9996 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12333 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
CPMD mapping error
 0 221 Jan 20th 12:52 pm
Minia8
convergence issue
 0 192 Jan 16th 10:42 am
Garfield
Metadynamics with NWChem
 3 1814 Jan 13th 12:55 pm
Chukwuk
dft_CPHF2_read: failed to open./qmd_props.aoresp_fiao_f1
 1 187 Jan 4th 8:35 pm
Xiongyan21
QMD to simulate time-resolved IR
 5 644 Jan 2nd 9:38 pm
Xiongyan21
A question of car-parrinello dynamics
 0 181 Dec 27th 4:33 am
Miblyf
Is there any possible to run qmd module collaborated with SMD model?
 4 408 Dec 13th 6:59 pm
Miblyf
How to control maxiter in "task pspw optimize"?
 0 204 Dec 10th 5:37 pm
Jwkeller
NWPW " program stopped due to: internal error" at Molecular Dipole wrt Center Mass
 0 216 Dec 9th 12:56 am
Chiensh
ET module (intra-molecular electron transfer coupling calculation)
 0 216 Dec 2nd 8:34 pm
Nishat
relaxed CCSD density matrix
 2 1071 Nov 20th 4:30 pm
BogdanRutskoy
dlot with previous movecs
 0 329 Nov 7th 3:52 am
Marcel
Size of Cube file
 1 319 Oct 28th 10:44 am
Edoapra
scf: no. of closed-shell elecrons is not even
 1 339 Oct 23rd 10:02 am
Edoapra
'noautoz'
 4 2920 Oct 22nd 9:57 am
Edoapra
QA test neb-fch3cland neb-isobutene can converge
 0 350 Oct 18th 8:55 pm
Xiongyan21
Error in DPlot: VIEW and nOrb > 1 conflict
 1 422 Sep 9th 1:38 pm
Edoapra
Can optical rotation calculation with dft use aug-cc-pvdz
 1 350 Sep 5th 4:32 pm
Xiongyan21
Problem using dispersion corrections (PBE-D4) in PSPW module
 1 518 Aug 30th 9:20 am
Florianj
SCF residual greater than 1d-2 error for Raman calculation
 3 348 Aug 29th 10:01 am
Edoapra
Post-treatment of water RT-TDDFT exercise
 0 318 Aug 28th 8:08 am
Mukkore
error load output with gabedit 2.5.0 nwchem 6.8
 5 441 Aug 27th 9:24 am
Edoapra
error load TDDFT output with gabedit 2.5.0 and nwchem 6.8
 0 270 Aug 26th 9:11 am
Marcel
I/O error for NWCHEM
 1 366 Aug 21st 4:28 pm
Edoapra
Local ECP potential is zero and ignored
 4 1286 Aug 21st 9:17 am
Edoapra

Forum >> NWChem's corner >> Running NWChem
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