Running NWChem

Announcement's	Replies	Views	Last Action
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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Thread Title	Replies	Views	Last Action
Can spherical and cartesian basis sets be mixed in an NWChem calculation?	1	1514	Oct 2nd 1:56 pm Edoapra
COSMO in NWCHEM 6.5	2	1369	Oct 1st 1:33 pm Sarom
Difference for functional with dispersion correction between NWCHEM 6.1 and 6.3	2	1860	Sep 30th 2:32 am Guillaume
MP2 Gradients Failing with Ghost Atoms	4	1367	Sep 29th 3:51 pm Edoapra
Help understanding file structure of NWChem	2	1757	Sep 29th 1:46 pm Edoapra
Bug in running of IP/EA CCSD?	2	1783	Sep 29th 10:14 am Cmjohns6
Different results between using DFT and SCF reference WF in TCE CCSD(T)	2	1548	Sep 25th 5:12 pm Karol
VENUS/NWChem Job crashes util_jacobi: ierr 1	0	2015	Sep 24th 1:17 pm Bdatko
obtaining wavefunctions from dplot	1	1795	Aug 31st 9:28 am Mpjohans
Incomplete EXTRA_LIBS for LINUX64 target	3	1887	Aug 30th 11:25 pm Vladimir
Raman intensities in version 6.1 and 6.3 differ	3	1874	Aug 26th 5:06 pm Niri
solvent in MD	0	1420	Aug 24th 7:37 am Saeed1
peneteration	0	1402	Aug 24th 7:31 am Saeed1
a	0	1034	Aug 24th 7:23 am Saeed1
ccsd: nopen is not zero 1	2	1763	Aug 23rd 7:39 pm Mernst
shake	0	1269	Aug 20th 7:49 am Fariba4
periodic boundary conditions (pbc)	0	1237	Aug 20th 7:04 am Fariba4
Reference coordinates	0	1172	Aug 12th 12:00 am Fariba4
Using SGE's TMPDIR?	1	1731	Aug 11th 1:47 pm Edoapra
Error starting first running	2	7467	Aug 6th 12:27 pm Yenner
xdm and total energy	2	1998	Jul 24th 3:34 am Heully
Question about charge difference density and transition density!	4	3724	Jul 23rd 9:43 am Edoapra
a problem in memory settings	0	988	Jul 20th 5:26 am Shiraw
DFT Frequency Analysis failing on Infiniband Cluster	9	2729	Jul 18th 4:23 pm Edoapra
Running QM/MM calculation by charmm on ubuntu 12.04	10	4529	Jul 16th 7:06 pm Zll
NEB problem	4	1877	Jul 15th 8:36 am Pavlo4

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