Running NWChem
Announcement's
Replies
Views
Last Action
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
Jump to page
1
Prev 25
2
3
4
5
6
7
8
Next 25
Last
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
Problems with negative frequencies
4
1024
Aug 19th 3:07 pm
Edoapra
Forum
>>
NWChem's corner
>> Running NWChem
Jump to page
1
Prev 25
2
3
4
5
6
7
8
Next 25
Last