Running NWChem

From NWChem

Topics related to running NWChem
Jump to: navigation, search

Announcement's Replies Views Last Action
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 983 Dec 14th 2:51 pm
Edoapra

Jump to page 1Prev 2511121314151617Next 25Last
Thread Title Replies Views Last Action
dft scf convergence problem
Started By : Guest -
2 5599 Jan 13th 7:07 am
YALDA88
Unexplained termination of NWChem job
Started By : Socion
1 894 Jan 6th 2:45 pm
Edoapra
Running multiple instances of NWChem
Started By : Giaccai
0 778 Dec 22nd 1:27 pm
Giaccai
DFT quadratic convergence criteria
Started By : Buchwj
2 947 Dec 15th 7:45 pm
Buchwj
Segfault calculating frequencies
Started By : Rpmuller
1 679 Dec 15th 3:38 pm
Rpmuller
General Convergence Issues with NWChem
Started By : Bmatson
4 1471 Dec 15th 2:06 pm
Bmatson
Raman Calculation Crashes
Started By : Sutton101
4 848 Dec 14th 5:04 pm
Sutton101
CCSD Divergence for Cation in presence of point charges
Started By : Cmjohns6
1 1224 Dec 13th 12:11 pm
Reya
Convergence problem with tiny molecule
Started By : Acorreya
5 1593 Dec 12th 1:29 am
Xiongyan21
Large couplings for ET calcs
Started By : Cchang
9 3740 Dec 6th 8:46 am
YALDA88
Apparent bug in MP3 portion of MP4 calculation1 2
Started By : Mernst
17 4338 Dec 5th 8:28 pm
Xiongyan21
Error related to specified geometry - Calculation failed to converge
Started By : It97331
2 1323 Dec 4th 12:31 pm
It97331
undefined symbol: dsyev_
Started By : Kimnov
1 804 Dec 4th 8:11 am
Kimnov
many TCE methods broken with 2eorb
Started By : Mernst
4 1252 Dec 3rd 6:44 am
Jhammond
hashv2: key not found with TCE and MP4
Started By : Mernst
1 1237 Nov 28th 11:43 pm
Jhammond
Is extraction of dipole moments from real-time TDDFT a Python command?1 2
Started By : Xiongyan21
30 7129 Nov 22nd 8:18 am
Mohammad hasan
vscf cycle crashing: could not allocate l_XTRIPV
Started By : Stanos4
3 1005 Nov 19th 10:32 am
Sean
VSXC DFT-functional didn't work
Started By : Vladimir
1 1136 Nov 16th 8:04 am
Edoapra
Denominator is very low in MRCC
Started By : Xiongyan21
1 906 Nov 13th 2:58 am
Xiongyan21
warning: error on integrated density
Started By : Guest -
3 2572 Nov 11th 10:02 am
Edoapra
Running NWChem on 2 nodes takes more time than a single node
Started By : Extremis
5 1671 Nov 10th 8:58 am
Extremis
nwchem memory usage
Started By : Zyzhang
1 1477 Nov 5th 6:08 pm
Edoapra
Occupations of the irreducible representations
Started By : Hde
0 771 Nov 5th 1:02 am
Hde
ccCa fails on Na, Mg
Started By : Drhaney
0 880 Oct 30th 10:43 am
Drhaney
"freeze atomic" plus no valence electrons crashes CCSD
Started By : Mernst
0 858 Oct 29th 7:00 pm
Mernst

Forum >> NWChem's corner >> Running NWChem
Jump to page 1Prev 2511121314151617Next 25Last



Who's here now Members 0 Guests 4 Bots/Crawler 18


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC