Running NWChem
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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
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Jun 7th 4:53 pm
Edoapra
Locked Sticky:
NWChem 7.0.0 available for dowload
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Dec 14th 2:51 pm
Edoapra
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CPMD mapping error
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221
Jan 20th 12:52 pm
Minia8
convergence issue
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192
Jan 16th 10:42 am
Garfield
Metadynamics with NWChem
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1814
Jan 13th 12:55 pm
Chukwuk
dft_CPHF2_read: failed to open./qmd_props.aoresp_fiao_f1
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187
Jan 4th 8:35 pm
Xiongyan21
QMD to simulate time-resolved IR
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644
Jan 2nd 9:38 pm
Xiongyan21
A question of car-parrinello dynamics
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181
Dec 27th 4:33 am
Miblyf
Is there any possible to run qmd module collaborated with SMD model?
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408
Dec 13th 6:59 pm
Miblyf
How to control maxiter in "task pspw optimize"?
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204
Dec 10th 5:37 pm
Jwkeller
NWPW " program stopped due to: internal error" at Molecular Dipole wrt Center Mass
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216
Dec 9th 12:56 am
Chiensh
ET module (intra-molecular electron transfer coupling calculation)
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216
Dec 2nd 8:34 pm
Nishat
relaxed CCSD density matrix
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1071
Nov 20th 4:30 pm
BogdanRutskoy
dlot with previous movecs
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329
Nov 7th 3:52 am
Marcel
Size of Cube file
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319
Oct 28th 10:44 am
Edoapra
scf: no. of closed-shell elecrons is not even
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339
Oct 23rd 10:02 am
Edoapra
'noautoz'
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2920
Oct 22nd 9:57 am
Edoapra
QA test neb-fch3cland neb-isobutene can converge
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350
Oct 18th 8:55 pm
Xiongyan21
Error in DPlot: VIEW and nOrb > 1 conflict
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422
Sep 9th 1:38 pm
Edoapra
Can optical rotation calculation with dft use aug-cc-pvdz
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350
Sep 5th 4:32 pm
Xiongyan21
Problem using dispersion corrections (PBE-D4) in PSPW module
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518
Aug 30th 9:20 am
Florianj
SCF residual greater than 1d-2 error for Raman calculation
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348
Aug 29th 10:01 am
Edoapra
Post-treatment of water RT-TDDFT exercise
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318
Aug 28th 8:08 am
Mukkore
error load output with gabedit 2.5.0 nwchem 6.8
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441
Aug 27th 9:24 am
Edoapra
error load TDDFT output with gabedit 2.5.0 and nwchem 6.8
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270
Aug 26th 9:11 am
Marcel
I/O error for NWCHEM
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366
Aug 21st 4:28 pm
Edoapra
Local ECP potential is zero and ignored
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1286
Aug 21st 9:17 am
Edoapra
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