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
convergence issue	0	276	Jan 16th 10:42 am Garfield
Metadynamics with NWChem	3	1916	Jan 13th 12:55 pm Chukwuk
dft_CPHF2_read: failed to open./qmd_props.aoresp_fiao_f1	1	268	Jan 4th 8:35 pm Xiongyan21
QMD to simulate time-resolved IR	5	731	Jan 2nd 9:38 pm Xiongyan21
A question of car-parrinello dynamics	0	248	Dec 27th 4:33 am Miblyf
Is there any possible to run qmd module collaborated with SMD model?	4	506	Dec 13th 6:59 pm Miblyf
How to control maxiter in "task pspw optimize"?	0	272	Dec 10th 5:37 pm Jwkeller
NWPW " program stopped due to: internal error" at Molecular Dipole wrt Center Mass	0	318	Dec 9th 12:56 am Chiensh
ET module (intra-molecular electron transfer coupling calculation)	0	306	Dec 2nd 8:34 pm Nishat
relaxed CCSD density matrix	2	1186	Nov 20th 4:30 pm BogdanRutskoy
dlot with previous movecs	0	398	Nov 7th 3:52 am Marcel
Size of Cube file	1	387	Oct 28th 10:44 am Edoapra
scf: no. of closed-shell elecrons is not even	1	412	Oct 23rd 10:02 am Edoapra
'noautoz'	4	3099	Oct 22nd 9:57 am Edoapra
QA test neb-fch3cland neb-isobutene can converge	0	468	Oct 18th 8:55 pm Xiongyan21
Error in DPlot: VIEW and nOrb > 1 conflict	1	503	Sep 9th 1:38 pm Edoapra
Can optical rotation calculation with dft use aug-cc-pvdz	1	439	Sep 5th 4:32 pm Xiongyan21
Problem using dispersion corrections (PBE-D4) in PSPW module	1	606	Aug 30th 9:20 am Florianj
SCF residual greater than 1d-2 error for Raman calculation	3	415	Aug 29th 10:01 am Edoapra
Post-treatment of water RT-TDDFT exercise	0	380	Aug 28th 8:08 am Mukkore
error load output with gabedit 2.5.0 nwchem 6.8	5	528	Aug 27th 9:24 am Edoapra
error load TDDFT output with gabedit 2.5.0 and nwchem 6.8	0	364	Aug 26th 9:11 am Marcel
I/O error for NWCHEM	1	471	Aug 21st 4:28 pm Edoapra
Local ECP potential is zero and ignored	4	1412	Aug 21st 9:17 am Edoapra
Problems with negative frequencies	4	1157	Aug 19th 3:07 pm Edoapra

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