Running NWChem

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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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SCF convergence for post SCF calculations
1 2777 Nov 2nd 3:07 pm
Bert
How to do an unrestrained dft calculation
1 2500 Oct 31st 9:55 am
Guest -
Unresolved atom types in fragment
0 2784 Oct 21st 12:41 pm
Guest -
Hang UP
0 1753 Oct 18th 5:05 am
Jarowski
Optimizing internal coordinates
1 2250 Oct 11th 4:57 pm
Bert
TCE error ival=4 problem
10 3633 Oct 10th 10:51 am
Bert
fatal error in geom_calc_dihedral
1 1890 Oct 5th 1:34 pm
Huub van Dam
basis set for Vanadium
1 2318 Oct 5th 12:52 pm
Bert
6-311g(3d,3p)
0 2251 Sep 19th 4:50 am
PhiJ
NWCHEM_BASIS_LIBRARY not defined in bin/nwdef.csh
4 7223 Sep 15th 9:01 pm
Guest -
basis libraries in nwchem
1 2868 Sep 2nd 3:11 pm
Bert
Convergence of LR-CCSD calculation
2 2225 Aug 23rd 11:24 am
Vvgobre
NWPW Optimization Fail to Converge for a Tutorial Job
3 3588 Aug 19th 4:56 pm
Guest -
ARMCI issues while running
3 3018 Aug 19th 3:21 pm
Bert
Problem of running NWchem6.0
1 2601 Aug 16th 4:55 pm
C00jsh00
Difficulties using the esp module
2 2144 Aug 16th 9:39 am
Guest -
ARMCI infiniband issues x86 intel
4 5298 Aug 9th 12:27 pm
Ssk87
Breaking symmetry in DFT singlet state calculation
7 4790 Jul 26th 6:09 am
Guest -
Input file for GaAs geometry optimization
10 5155 Jul 18th 2:28 pm
Bert
NWChem over Gigabit Ethernet
3 3361 Jul 18th 2:08 pm
Bert
CDFT Jobs Failing After Running for Several Days
1 3748 Jul 6th 5:19 pm
Bert
Armci error 260 cond:0
12 8771 Jul 6th 3:24 pm
Bert
Welcome..
2 2144 Jun 9th 3:46 pm
Marco.stenta
Bad scalability for PW and CPMD calculation on a SGI machine & a benchmark input is needed
0 2487 Jun 5th 7:15 pm
Chiensh
ga_get2eri - cannot allocate buf error
2 3645 May 17th 10:44 am
Guest -

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