Running NWChem

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Locked Sticky: Website shutting down. Moving forum to google groups
Started By : Edoapra
0 876 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
Started By : Edoapra
0 13222 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Setting Memory by Environment Variables
Started By : Chiensh
2 171 Mar 12th 9:04 pm
Chiensh
NWChem 7.0 Memory Error "dneadiag: ysyev err.ne.0"
Started By : Florianj
2 168 Mar 12th 5:29 pm
Florianj
How to prevent any modification of input geometry
Started By : MoritzBraun
2 230 Feb 25th 2:42 am
MoritzBraun
Repeated messages: Unable to open benzene.nw --- appending .nw
Started By : MoritzBraun
2 210 Feb 20th 11:39 pm
MoritzBraun
-esp.cube and -esp.cube_eld.cube files
Started By : Deligkaris
4 387 Feb 10th 11:05 am
Edoapra
VSCF crash with "util_jacobi: ierr 1"
Started By : Epj
2 328 Jan 27th 8:12 am
Epj
CPMD mapping error
Started By : Minia8
0 254 Jan 20th 12:52 pm
Minia8
convergence issue
Started By : Garfield
0 226 Jan 16th 10:42 am
Garfield
Metadynamics with NWChem
Started By : Ejjp80
3 1854 Jan 13th 12:55 pm
Chukwuk
dft_CPHF2_read: failed to open./qmd_props.aoresp_fiao_f1
Started By : Xiongyan21
1 220 Jan 4th 8:35 pm
Xiongyan21
QMD to simulate time-resolved IR
Started By : Xiongyan21
5 686 Jan 2nd 9:38 pm
Xiongyan21
A question of car-parrinello dynamics
Started By : Miblyf
0 205 Dec 27th 4:33 am
Miblyf
Is there any possible to run qmd module collaborated with SMD model?
Started By : Miblyf
4 451 Dec 13th 6:59 pm
Miblyf
How to control maxiter in "task pspw optimize"?
Started By : Jwkeller
0 235 Dec 10th 5:37 pm
Jwkeller
NWPW " program stopped due to: internal error" at Molecular Dipole wrt Center Mass
Started By : Chiensh
0 264 Dec 9th 12:56 am
Chiensh
ET module (intra-molecular electron transfer coupling calculation)
Started By : Nishat
0 254 Dec 2nd 8:34 pm
Nishat
relaxed CCSD density matrix
Started By : Kaunlao
2 1124 Nov 20th 4:30 pm
BogdanRutskoy
dlot with previous movecs
Started By : Marcel
0 356 Nov 7th 3:52 am
Marcel
Size of Cube file
Started By : P99
1 347 Oct 28th 10:44 am
Edoapra
scf: no. of closed-shell elecrons is not even
Started By : Loganr
1 366 Oct 23rd 10:02 am
Edoapra
'noautoz'
Started By : Tatireddy
4 3000 Oct 22nd 9:57 am
Edoapra
QA test neb-fch3cland neb-isobutene can converge
Started By : Xiongyan21
0 402 Oct 18th 8:55 pm
Xiongyan21
Error in DPlot: VIEW and nOrb > 1 conflict
Started By : Marcel
1 451 Sep 9th 1:38 pm
Edoapra
Can optical rotation calculation with dft use aug-cc-pvdz
Started By : Xiongyan21
1 387 Sep 5th 4:32 pm
Xiongyan21
Problem using dispersion corrections (PBE-D4) in PSPW module
Started By : Florianj
1 549 Aug 30th 9:20 am
Florianj
SCF residual greater than 1d-2 error for Raman calculation
Started By : IGClayson
3 372 Aug 29th 10:01 am
Edoapra

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