Running NWChem

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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 4937 Jun 7th 3:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 7053 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
VENUS/NWChem Job crashes util_jacobi: ierr 1
Started By : Bdatko
0 1876 Sep 24th 12:17 pm
Bdatko
obtaining wavefunctions from dplot
Started By : Jaapkroe
1 1582 Aug 31st 8:28 am
Mpjohans
Incomplete EXTRA_LIBS for LINUX64 target
Started By : Vladimir
3 1733 Aug 30th 10:25 pm
Vladimir
Continue calculations from last point
Started By : Ifrit
1 1381 Aug 28th 2:15 am
Mpjohans
Raman intensities in version 6.1 and 6.3 differ
Started By : ThomasNiehaus
3 1715 Aug 26th 4:06 pm
Niri
solvent in MD
Started By : Saeed1
0 1287 Aug 24th 6:37 am
Saeed1
peneteration
Started By : Saeed1
0 1255 Aug 24th 6:31 am
Saeed1
a
Started By : Saeed1
0 917 Aug 24th 6:23 am
Saeed1
ccsd: nopen is not zero 1
Started By : Allen
2 1571 Aug 23rd 6:39 pm
Mernst
shake
Started By : Fariba4
0 1130 Aug 20th 6:49 am
Fariba4
periodic boundary conditions (pbc)
Started By : Fariba4
0 1125 Aug 20th 6:04 am
Fariba4
Reference coordinates
Started By : Fariba4
0 1067 Aug 11th 11:00 pm
Fariba4
Using SGE's TMPDIR?
Started By : Rkanters
1 1615 Aug 11th 12:47 pm
Edoapra
Error starting first running
Started By : Yenner
2 7012 Aug 6th 11:27 am
Yenner
xdm and total energy
Started By : Heully
2 1832 Jul 24th 2:34 am
Heully
Question about charge difference density and transition density!
Started By : Ylniu
4 3377 Jul 23rd 8:43 am
Edoapra
a problem in memory settings
Started By : Shiraw
0 906 Jul 20th 4:26 am
Shiraw
DFT Frequency Analysis failing on Infiniband Cluster
Started By : Aguevara
9 2614 Jul 18th 3:23 pm
Edoapra
Running QM/MM calculation by charmm on ubuntu 12.04
Started By : Varnon
10 4285 Jul 16th 6:06 pm
Zll
NEB problem
Started By : Pavlo4
4 1674 Jul 15th 7:36 am
Pavlo4
Solvent
Started By : Fariba4
0 1127 Jul 8th 10:38 pm
Fariba4
Periodic systems
Started By : Fariba4
0 1057 Jul 8th 10:34 pm
Fariba4
BSSE monomers with different multiplicity
Started By : Guillaume
2 2038 Jul 7th 6:03 am
Guillaume
defining multi-atom monomers for BSSE
Started By : Neo
0 1286 Jul 7th 4:00 am
Neo
Freq calculation fails
Started By : Sollebac
2 1568 Jun 27th 1:56 pm
Sollebac

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