Running NWChem

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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 6800 Jun 7th 3:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 9110 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
-esp.cube and -esp.cube_eld.cube files
Started By : Deligkaris
4 141 Feb 10th 10:05 am
Edoapra
VSCF crash with "util_jacobi: ierr 1"
Started By : Epj
2 193 Jan 27th 7:12 am
Epj
CPMD mapping error
Started By : Minia8
0 107 Jan 20th 11:52 am
Minia8
convergence issue
Started By : Garfield
0 91 Jan 16th 9:42 am
Garfield
Metadynamics with NWChem
Started By : Ejjp80
3 1663 Jan 13th 11:55 am
Chukwuk
dft_CPHF2_read: failed to open./qmd_props.aoresp_fiao_f1
Started By : Xiongyan21
1 91 Jan 4th 7:35 pm
Xiongyan21
QMD to simulate time-resolved IR
Started By : Xiongyan21
5 508 Jan 2nd 8:38 pm
Xiongyan21
A question of car-parrinello dynamics
Started By : Miblyf
0 113 Dec 27th 3:33 am
Miblyf
Is there any possible to run qmd module collaborated with SMD model?
Started By : Miblyf
4 309 Dec 13th 5:59 pm
Miblyf
How to control maxiter in "task pspw optimize"?
Started By : Jwkeller
0 124 Dec 10th 4:37 pm
Jwkeller
NWPW " program stopped due to: internal error" at Molecular Dipole wrt Center Mass
Started By : Chiensh
0 128 Dec 8th 11:56 pm
Chiensh
ET module (intra-molecular electron transfer coupling calculation)
Started By : Nishat
0 134 Dec 2nd 7:34 pm
Nishat
relaxed CCSD density matrix
Started By : Kaunlao
2 899 Nov 20th 3:30 pm
BogdanRutskoy
dlot with previous movecs
Started By : Marcel
0 253 Nov 7th 2:52 am
Marcel
Running the ET(electronic coupling) module
Started By : Jdhoward
1 204 Nov 3rd 12:17 pm
Jdhoward
Size of Cube file
Started By : P99
1 225 Oct 28th 9:44 am
Edoapra
scf: no. of closed-shell elecrons is not even
Started By : Loganr
1 246 Oct 23rd 9:02 am
Edoapra
'noautoz'
Started By : Tatireddy
4 2699 Oct 22nd 8:57 am
Edoapra
QA test neb-fch3cland neb-isobutene can converge
Started By : Xiongyan21
0 224 Oct 18th 7:55 pm
Xiongyan21
Error in DPlot: VIEW and nOrb > 1 conflict
Started By : Marcel
1 349 Sep 9th 12:38 pm
Edoapra
Can optical rotation calculation with dft use aug-cc-pvdz
Started By : Xiongyan21
1 254 Sep 5th 3:32 pm
Xiongyan21
Problem using dispersion corrections (PBE-D4) in PSPW module
Started By : Florianj
1 373 Aug 30th 8:20 am
Florianj
SCF residual greater than 1d-2 error for Raman calculation
Started By : IGClayson
3 271 Aug 29th 9:01 am
Edoapra
Post-treatment of water RT-TDDFT exercise
Started By : Mukkore
0 244 Aug 28th 7:08 am
Mukkore
error load output with gabedit 2.5.0 nwchem 6.8
Started By : Marcel
5 363 Aug 27th 8:24 am
Edoapra

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