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
RT-TDDFT memory usage	1	1212	Oct 29th 6:58 am Extremis
NEB calculations of Organic Molecules	0	794	Oct 27th 4:22 am Ab24g12
TD-DFT - units of transition moment	1	1236	Oct 26th 2:49 pm Niri
Tddft_mxvec20.patch cannot be applied	2	1334	Oct 23rd 7:12 pm Xiongyan21
LU failed in BW-MRCC for 4 roots and 4 references	2	1293	Oct 23rd 6:54 am Xiongyan21
Problems with running MD tests	4	2101	Oct 22nd 5:47 am Anastasia.phys
Reducing disk io in PSPW module	0	802	Oct 21st 12:25 pm Kwbent
Better memory allocations	0	1026	Oct 21st 10:54 am WillEverett
XYG3 functional for large system convergence	1	1460	Oct 21st 9:20 am Edoapra
SO-DFT and dplot	2	1164	Oct 21st 1:23 am Mlundie
gradient units	0	978	Oct 19th 10:53 am Mdsimulation
ab initio dynamics	0	903	Oct 19th 5:17 am Mdsimulation
NWChem 6.6beta test	3	1473	Oct 19th 12:28 am KAZat
cphf_solve2:SCF residual greater than 1d-2: What's this mean?	3	3766	Oct 15th 1:08 pm Gomez77
small Ni cluster convergence	9	1714	Oct 14th 8:01 pm Xiongyan21
open shell mp2 directive	3	1471	Oct 13th 1:46 pm Edoapra
Increasing number of iterations	2	2131	Oct 13th 12:28 am Xiongyan21
me = 0 Eigenvector 17 failed to convergve in inv_it3	0	743	Oct 10th 3:22 am Yoge
convergence issue for a small Zn cluster	2	1196	Sep 23rd 11:11 am Holyriver6
arm chair CNT cannot converge	2	1156	Sep 23rd 10:26 am Holyriver6
can we have pseudopotentials with atomic basis sets	2	1436	Sep 21st 8:11 am Holyriver6
number of excited states in mcscf	0	766	Sep 19th 7:43 pm Vitoversace
nwchem can't find libmpi_f90.so.1	1	3316	Sep 11th 1:34 pm Edoapra
Geometry optimization with DFT-D3	4	2107	Sep 2nd 6:59 am Bob79
BSSE and MP2 part error XYG3 functional	6	2459	Sep 1st 10:47 am Guillaume
Memory UHF-based TCE	2	1306	Aug 31st 8:52 pm Yjiao03

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