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
hashv2: key not found with TCE and MP4	1	1769	Nov 28th 11:43 pm Jhammond
Is extraction of dipole moments from real-time TDDFT a Python command?1 2	30	11129	Nov 22nd 8:18 am Mohammad hasan
vscf cycle crashing: could not allocate l_XTRIPV	3	1727	Nov 19th 10:32 am Sean
VSXC DFT-functional didn't work	1	1712	Nov 16th 8:04 am Edoapra
Denominator is very low in MRCC	1	1490	Nov 13th 2:58 am Xiongyan21
warning: error on integrated density	3	3085	Nov 11th 10:02 am Edoapra
Running NWChem on 2 nodes takes more time than a single node	5	2668	Nov 10th 8:58 am Extremis
nwchem memory usage	1	2932	Nov 5th 6:08 pm Edoapra
Occupations of the irreducible representations	0	1201	Nov 5th 1:02 am Hde
ccCa fails on Na, Mg	0	1530	Oct 30th 10:43 am Drhaney
"freeze atomic" plus no valence electrons crashes CCSD	0	1282	Oct 29th 7:00 pm Mernst
RT-TDDFT memory usage	1	1211	Oct 29th 6:58 am Extremis
NEB calculations of Organic Molecules	0	793	Oct 27th 4:22 am Ab24g12
TD-DFT - units of transition moment	1	1235	Oct 26th 2:49 pm Niri
Tddft_mxvec20.patch cannot be applied	2	1333	Oct 23rd 7:12 pm Xiongyan21
LU failed in BW-MRCC for 4 roots and 4 references	2	1292	Oct 23rd 6:54 am Xiongyan21
Problems with running MD tests	4	2100	Oct 22nd 5:47 am Anastasia.phys
Reducing disk io in PSPW module	0	801	Oct 21st 12:25 pm Kwbent
Better memory allocations	0	1025	Oct 21st 10:54 am WillEverett
XYG3 functional for large system convergence	1	1459	Oct 21st 9:20 am Edoapra
SO-DFT and dplot	2	1163	Oct 21st 1:23 am Mlundie
gradient units	0	977	Oct 19th 10:53 am Mdsimulation
ab initio dynamics	0	902	Oct 19th 5:17 am Mdsimulation
NWChem 6.6beta test	3	1472	Oct 19th 12:28 am KAZat
cphf_solve2:SCF residual greater than 1d-2: What's this mean?	3	3765	Oct 15th 1:08 pm Gomez77
small Ni cluster convergence	9	1713	Oct 14th 8:01 pm Xiongyan21

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