Running NWChem

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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 8157 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
Started By : Edoapra
0 10404 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Freq Calculation Error
Started By : Reza
1 25 Mar 31st 11:27 am
Edoapra
NEB-CI
Started By : Reza
0 12 Mar 31st 11:16 am
Reza
Hyperpolarizability of HF
Started By : Xiongyan21
5 77 Mar 29th 6:16 am
Xiongyan21
Proper way to restart geometry optimization
Started By : Florianj
1 38 Mar 17th 5:58 pm
Edoapra
TCE(CCSD(T)) crash during integral transformation
Started By : Chiensh
3 68 Mar 13th 11:26 am
Edoapra
Setting Memory by Environment Variables
Started By : Chiensh
2 60 Mar 12th 9:04 pm
Chiensh
NWChem 7.0 Memory Error "dneadiag: ysyev err.ne.0"
Started By : Florianj
2 49 Mar 12th 5:29 pm
Florianj
Can Intel MKL make NWCHEM faster in fluorescence calculation?
Started By : Xiongyan21
0 48 Mar 11th 8:31 pm
Xiongyan21
How to prevent any modification of input geometry
Started By : MoritzBraun
2 105 Feb 25th 2:42 am
MoritzBraun
Repeated messages: Unable to open benzene.nw --- appending .nw
Started By : MoritzBraun
2 97 Feb 20th 11:39 pm
MoritzBraun
-esp.cube and -esp.cube_eld.cube files
Started By : Deligkaris
4 250 Feb 10th 11:05 am
Edoapra
VSCF crash with "util_jacobi: ierr 1"
Started By : Epj
2 243 Jan 27th 8:12 am
Epj
CPMD mapping error
Started By : Minia8
0 158 Jan 20th 12:52 pm
Minia8
convergence issue
Started By : Garfield
0 139 Jan 16th 10:42 am
Garfield
Metadynamics with NWChem
Started By : Ejjp80
3 1721 Jan 13th 12:55 pm
Chukwuk
dft_CPHF2_read: failed to open./qmd_props.aoresp_fiao_f1
Started By : Xiongyan21
1 134 Jan 4th 8:35 pm
Xiongyan21
QMD to simulate time-resolved IR
Started By : Xiongyan21
5 562 Jan 2nd 9:38 pm
Xiongyan21
A question of car-parrinello dynamics
Started By : Miblyf
0 141 Dec 27th 4:33 am
Miblyf
Is there any possible to run qmd module collaborated with SMD model?
Started By : Miblyf
4 339 Dec 13th 6:59 pm
Miblyf
How to control maxiter in "task pspw optimize"?
Started By : Jwkeller
0 157 Dec 10th 5:37 pm
Jwkeller
NWPW " program stopped due to: internal error" at Molecular Dipole wrt Center Mass
Started By : Chiensh
0 159 Dec 9th 12:56 am
Chiensh
ET module (intra-molecular electron transfer coupling calculation)
Started By : Nishat
0 173 Dec 2nd 8:34 pm
Nishat
relaxed CCSD density matrix
Started By : Kaunlao
2 965 Nov 20th 4:30 pm
BogdanRutskoy
dlot with previous movecs
Started By : Marcel
0 279 Nov 7th 3:52 am
Marcel
Running the ET(electronic coupling) module
Started By : Jdhoward
1 248 Nov 3rd 1:17 pm
Jdhoward

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