Running NWChem

Announcement's	Replies	Views	Last Action
Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups	0	1715	Jun 18th 5:01 pm Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload	0	13620	Dec 14th 2:51 pm Edoapra

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Thread Title	Replies	Views	Last Action
TCE(CCSD(T)) crash during integral transformation	3	247	Mar 13th 11:26 am Edoapra
Setting Memory by Environment Variables	2	214	Mar 12th 9:04 pm Chiensh
NWChem 7.0 Memory Error "dneadiag: ysyev err.ne.0"	2	229	Mar 12th 5:29 pm Florianj
How to prevent any modification of input geometry	2	273	Feb 25th 2:42 am MoritzBraun
Repeated messages: Unable to open benzene.nw --- appending .nw	2	259	Feb 20th 11:39 pm MoritzBraun
-esp.cube and -esp.cube_eld.cube files	4	429	Feb 10th 11:05 am Edoapra
VSCF crash with "util_jacobi: ierr 1"	2	376	Jan 27th 8:12 am Epj
CPMD mapping error	0	299	Jan 20th 12:52 pm Minia8
convergence issue	0	274	Jan 16th 10:42 am Garfield
Metadynamics with NWChem	3	1914	Jan 13th 12:55 pm Chukwuk
dft_CPHF2_read: failed to open./qmd_props.aoresp_fiao_f1	1	266	Jan 4th 8:35 pm Xiongyan21
QMD to simulate time-resolved IR	5	729	Jan 2nd 9:38 pm Xiongyan21
A question of car-parrinello dynamics	0	246	Dec 27th 4:33 am Miblyf
Is there any possible to run qmd module collaborated with SMD model?	4	504	Dec 13th 6:59 pm Miblyf
How to control maxiter in "task pspw optimize"?	0	270	Dec 10th 5:37 pm Jwkeller
NWPW " program stopped due to: internal error" at Molecular Dipole wrt Center Mass	0	316	Dec 9th 12:56 am Chiensh
ET module (intra-molecular electron transfer coupling calculation)	0	304	Dec 2nd 8:34 pm Nishat
relaxed CCSD density matrix	2	1184	Nov 20th 4:30 pm BogdanRutskoy
dlot with previous movecs	0	396	Nov 7th 3:52 am Marcel
Size of Cube file	1	385	Oct 28th 10:44 am Edoapra
scf: no. of closed-shell elecrons is not even	1	410	Oct 23rd 10:02 am Edoapra
'noautoz'	4	3097	Oct 22nd 9:57 am Edoapra
QA test neb-fch3cland neb-isobutene can converge	0	466	Oct 18th 8:55 pm Xiongyan21
Error in DPlot: VIEW and nOrb > 1 conflict	1	501	Sep 9th 1:38 pm Edoapra
Can optical rotation calculation with dft use aug-cc-pvdz	1	437	Sep 5th 4:32 pm Xiongyan21

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