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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 166 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
many TCE methods broken with 2eorb
Started By : Mernst
4 1043 Dec 3rd 5:44 am
Jhammond
hashv2: key not found with TCE and MP4
Started By : Mernst
1 1099 Nov 28th 10:43 pm
Jhammond
Is extraction of dipole moments from real-time TDDFT a Python command?1 2
Started By : Xiongyan21
30 5884 Nov 22nd 7:18 am
Mohammad hasan
vscf cycle crashing: could not allocate l_XTRIPV
Started By : Stanos4
3 806 Nov 19th 9:32 am
Sean
VSXC DFT-functional didn't work
Started By : Vladimir
1 933 Nov 16th 7:04 am
Edoapra
Denominator is very low in MRCC
Started By : Xiongyan21
1 666 Nov 13th 1:58 am
Xiongyan21
warning: error on integrated density
Started By : Guest -
3 2396 Nov 11th 9:02 am
Edoapra
Running NWChem on 2 nodes takes more time than a single node
Started By : Extremis
5 1375 Nov 10th 7:58 am
Extremis
nwchem memory usage
Started By : Zyzhang
1 1177 Nov 5th 5:08 pm
Edoapra
Occupations of the irreducible representations
Started By : Hde
0 559 Nov 5th 12:02 am
Hde
ccCa fails on Na, Mg
Started By : Drhaney
0 741 Oct 30th 9:43 am
Drhaney
"freeze atomic" plus no valence electrons crashes CCSD
Started By : Mernst
0 636 Oct 29th 6:00 pm
Mernst
Local ECP potential is zero and ignored
Started By : Gncs
0 577 Oct 29th 6:47 am
Gncs
RT-TDDFT memory usage
Started By : Extremis
1 587 Oct 29th 5:58 am
Extremis
NEB calculations of Organic Molecules
Started By : Ab24g12
0 444 Oct 27th 3:22 am
Ab24g12
TD-DFT - units of transition moment
Started By : Mlundie
1 642 Oct 26th 1:49 pm
Niri
Tddft_mxvec20.patch cannot be applied
Started By : Xiongyan21
2 628 Oct 23rd 6:12 pm
Xiongyan21
LU failed in BW-MRCC for 4 roots and 4 references
Started By : Xiongyan21
2 696 Oct 23rd 5:54 am
Xiongyan21
Problems with running MD tests
Started By : Anastasia.phys
4 1155 Oct 22nd 4:47 am
Anastasia.phys
Reducing disk io in PSPW module
Started By : Kwbent
0 451 Oct 21st 11:25 am
Kwbent
Better memory allocations
Started By : WillEverett
0 535 Oct 21st 9:54 am
WillEverett
XYG3 functional for large system convergence
Started By : Guillaume
1 786 Oct 21st 8:20 am
Edoapra
SO-DFT and dplot
Started By : Mlundie
2 611 Oct 21st 12:23 am
Mlundie
gradient units
Started By : Mdsimulation
0 543 Oct 19th 9:53 am
Mdsimulation
ab initio dynamics
Started By : Mdsimulation
0 472 Oct 19th 4:17 am
Mdsimulation

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