Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 284 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
"freeze atomic" plus no valence electrons crashes CCSD
Started By : Mernst
0 690 Oct 29th 6:00 pm
Mernst
Local ECP potential is zero and ignored
Started By : Gncs
0 599 Oct 29th 6:47 am
Gncs
RT-TDDFT memory usage
Started By : Extremis
1 623 Oct 29th 5:58 am
Extremis
NEB calculations of Organic Molecules
Started By : Ab24g12
0 456 Oct 27th 3:22 am
Ab24g12
TD-DFT - units of transition moment
Started By : Mlundie
1 694 Oct 26th 1:49 pm
Niri
Tddft_mxvec20.patch cannot be applied
Started By : Xiongyan21
2 687 Oct 23rd 6:12 pm
Xiongyan21
LU failed in BW-MRCC for 4 roots and 4 references
Started By : Xiongyan21
2 734 Oct 23rd 5:54 am
Xiongyan21
Problems with running MD tests
Started By : Anastasia.phys
4 1204 Oct 22nd 4:47 am
Anastasia.phys
Reducing disk io in PSPW module
Started By : Kwbent
0 465 Oct 21st 11:25 am
Kwbent
Better memory allocations
Started By : WillEverett
0 553 Oct 21st 9:54 am
WillEverett
XYG3 functional for large system convergence
Started By : Guillaume
1 810 Oct 21st 8:20 am
Edoapra
SO-DFT and dplot
Started By : Mlundie
2 657 Oct 21st 12:23 am
Mlundie
gradient units
Started By : Mdsimulation
0 561 Oct 19th 9:53 am
Mdsimulation
ab initio dynamics
Started By : Mdsimulation
0 483 Oct 19th 4:17 am
Mdsimulation
NWChem 6.6beta test
Started By : KAZat
3 828 Oct 18th 11:28 pm
KAZat
cphf_solve2:SCF residual greater than 1d-2: What's this mean?
Started By : Msuho
3 2471 Oct 15th 12:08 pm
Gomez77
small Ni cluster convergence
Started By : Holyriver6
9 876 Oct 14th 7:01 pm
Xiongyan21
open shell mp2 directive
Started By : Neo
3 805 Oct 13th 12:46 pm
Edoapra
Increasing number of iterations
Started By : Mike792
2 830 Oct 12th 11:28 pm
Xiongyan21
me = 0 Eigenvector 17 failed to convergve in inv_it3
Started By : Yoge
0 438 Oct 10th 2:22 am
Yoge
convergence issue for a small Zn cluster
Started By : Holyriver6
2 753 Sep 23rd 10:11 am
Holyriver6
arm chair CNT cannot converge
Started By : Holyriver6
2 648 Sep 23rd 9:26 am
Holyriver6
can we have pseudopotentials with atomic basis sets
Started By : Holyriver6
2 687 Sep 21st 7:11 am
Holyriver6
number of excited states in mcscf
Started By : Vitoversace
0 462 Sep 19th 6:43 pm
Vitoversace
nwchem can't find libmpi_f90.so.1
Started By : WillEverett
1 1676 Sep 11th 12:34 pm
Edoapra

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