Running NWChem

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Announcement's Replies Views Last Action
Second release candidate for NWChem 6.8 available
Started By : Edoapra
2 155 Nov 17th 3:57 am
Vladimir
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2107 Oct 31st 1:04 pm
Edoapra
Bug in Raman code
Started By : Sean
0 1967 Feb 2nd 5:45 pm
Sean
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5581 Oct 20th 3:12 pm
Edoapra

Jump to page 1Prev 25891011121314Next 25Last
Thread Title Replies Views Last Action
Segmentation Fault
Started By : Bikash
6 891 Feb 26th 5:37 pm
Bikash
nwpw band energy problem.
Started By : Nesquik91
0 496 Feb 22nd 8:27 pm
Nesquik91
6.6 cosmo segmentation violation
Started By : Ivo
6 805 Feb 22nd 8:12 am
Ivo
initial path with neb
Started By : Heully
0 495 Feb 19th 11:42 pm
Heully
Junk.xxx files keep rewriting
Started By : Olanky
4 854 Feb 19th 7:42 am
Olanky
Raman - no failure report without damping
Started By : Manfred
8 1289 Feb 17th 4:11 pm
Manfred
(Solved) Energy increases with task dft optimize
Started By : Dongsunyoo
2 610 Feb 16th 4:46 pm
Dongsunyoo
Using Long Range Corrected DFT Functionals
Started By : Hodg4890
2 504 Feb 15th 3:12 pm
Hodg4890
Segmentation Violation error / ARMCI DASSERT fail
Started By : Cgaul
5 1599 Feb 15th 5:40 am
Ivo
geometry optimization - Load of old vectors failed
Started By : Stanos4
2 598 Feb 11th 2:09 am
Stanos4
CDFT and CGMIN ???
Started By : Acapobia
0 408 Feb 10th 12:32 pm
Acapobia
Transition state search from frequency calculation
Started By : Rasmus
3 614 Feb 9th 2:07 am
Rasmus
No geometry and basis in the database
Started By : Kayahan
6 900 Feb 8th 2:02 pm
Kayahan
Problems in steric energy calculation
Started By : Alison.pacheco
2 589 Feb 3rd 3:16 pm
Alison.pacheco
removing constraints after constrained optimization
Started By : Rasmus
1 488 Feb 3rd 4:05 am
Rasmus
available GA memory not enough?
Started By : Sbbfifa
2 546 Jan 28th 12:04 pm
Sbbfifa
Orbital swap with spin orbit DFT
Started By : Asu
0 456 Jan 27th 7:46 am
Asu
Difficulties offloading the ccsd calculation with Xeon Phi
Started By : Glaws003
2 1075 Jan 26th 2:33 am
Glaws003
Wrong format for small values in cube files created by dplot
Started By : Futofuji
4 1059 Jan 22nd 12:01 pm
Futofuji
running problem in windows 10
Started By : Abhay ms
1 663 Jan 20th 11:57 am
Edoapra
Problem with running NWChem-6.5 in parallel
Started By : Deltazheng
0 364 Jan 19th 4:28 am
Deltazheng
Simple scf optimization with simple basis set
Started By : 4rhanes
1 484 Jan 15th 3:54 pm
Mernst
NWCHEM Error - pseudopotential is not correctly formatted
Started By : Rahulsng
0 498 Jan 14th 2:49 pm
Rahulsng
reforming Gaussian user
Started By : 4rhanes
1 677 Jan 14th 10:51 am
Sean
NaN energies in DFT calculation with M06 family of functionals
Started By : Buchwj
2 1165 Jan 13th 11:59 am
Buchwj

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