Running NWChem

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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 3250 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 5337 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Reducing disk io in PSPW module
Started By : Kwbent
0 685 Oct 21st 12:25 pm
Kwbent
Better memory allocations
Started By : WillEverett
0 854 Oct 21st 10:54 am
WillEverett
XYG3 functional for large system convergence
Started By : Guillaume
1 1285 Oct 21st 9:20 am
Edoapra
SO-DFT and dplot
Started By : Mlundie
2 996 Oct 21st 1:23 am
Mlundie
gradient units
Started By : Mdsimulation
0 857 Oct 19th 10:53 am
Mdsimulation
ab initio dynamics
Started By : Mdsimulation
0 765 Oct 19th 5:17 am
Mdsimulation
NWChem 6.6beta test
Started By : KAZat
3 1265 Oct 19th 12:28 am
KAZat
cphf_solve2:SCF residual greater than 1d-2: What's this mean?
Started By : Msuho
3 3321 Oct 15th 1:08 pm
Gomez77
small Ni cluster convergence
Started By : Holyriver6
9 1435 Oct 14th 8:01 pm
Xiongyan21
open shell mp2 directive
Started By : Neo
3 1254 Oct 13th 1:46 pm
Edoapra
Increasing number of iterations
Started By : Mike792
2 1699 Oct 13th 12:28 am
Xiongyan21
me = 0 Eigenvector 17 failed to convergve in inv_it3
Started By : Yoge
0 621 Oct 10th 3:22 am
Yoge
convergence issue for a small Zn cluster
Started By : Holyriver6
2 1031 Sep 23rd 11:11 am
Holyriver6
arm chair CNT cannot converge
Started By : Holyriver6
2 986 Sep 23rd 10:26 am
Holyriver6
can we have pseudopotentials with atomic basis sets
Started By : Holyriver6
2 1121 Sep 21st 8:11 am
Holyriver6
number of excited states in mcscf
Started By : Vitoversace
0 635 Sep 19th 7:43 pm
Vitoversace
nwchem can't find libmpi_f90.so.1
Started By : WillEverett
1 2678 Sep 11th 1:34 pm
Edoapra
Geometry optimization with DFT-D3
Started By : Bob79
4 1756 Sep 2nd 6:59 am
Bob79
BSSE and MP2 part error XYG3 functional
Started By : Guillaume
6 2174 Sep 1st 10:47 am
Guillaume
Memory UHF-based TCE
Started By : Yjiao03
2 1119 Aug 31st 8:52 pm
Yjiao03
SO-DFT single point convergence problem
Started By : Navneet
0 990 Aug 27th 1:20 pm
Navneet
TCE error
Started By : Tudorspataru
1 1259 Aug 24th 4:42 pm
Edoapra
electronic coupling from CDFT
Started By : Tiechong
11 4242 Aug 24th 11:47 am
Edoapra
BSSE input MPI abort communication error and XYG3 functional
Started By : Guillaume
7 1846 Aug 17th 1:27 am
Guillaume
how to work with more that 25000 point charges.
Started By : Jtorras
2 1401 Aug 12th 4:57 pm
Edoapra

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