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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Thread Title Replies Views Last Action
Problem with exporting Pseudopotential libraries
1 1853 Dec 6th 4:18 pm
Huub
Running MRCC
1 1793 Dec 4th 10:32 am
Edoapra
Pneb_w_diag: ZHEEV failed
1 2175 Dec 1st 8:03 pm
Tholme
Problems using cgmin with COSMO and also with charge density fitting.
0 1902 Nov 28th 5:40 am
Rmera
swapping alphas with betas
2 1771 Nov 27th 8:35 pm
Adampelzer
clearing shared memory from unterminated processes
3 13828 Nov 27th 12:49 pm
Tpirojsi
parameter ot of range in legendre_lm
0 1549 Nov 22nd 9:43 am
Jbaltrus
units of cutoff in NWPW
0 1534 Nov 22nd 4:58 am
Jbaltrus
Input file errors; unexplained error messages
2 2157 Nov 19th 1:22 pm
Tholme
qmmm fep and qmmm NEB modules failed in nwchem 6.3
0 1839 Nov 12th 12:27 am
Tpirojsi
Suggested values for ewald_ncut and ewald_rcut
0 1637 Nov 9th 1:46 pm
Tholme
getting started with NWCHEM
4 1548 Nov 6th 6:13 am
Freddy
CPHF error: "could not allocate g_fock 555"
2 2337 Nov 5th 12:34 am
DaniilKh
Nwchem is different from molpro in HF calculation about small atoms
0 1283 Nov 2nd 3:25 am
Sunnybunny
error "geom_input: too many centers? 3000"
1 1619 Nov 1st 9:33 am
Edoapra
Error in CPHF module during SCF hessian calculaciton
0 1634 Oct 30th 4:19 pm
DaniilKh
embed charges bq in NWCHEM
1 2194 Oct 29th 3:49 pm
Niri
pseudopotential is not correctly formatted:O.vpp
0 1850 Oct 29th 2:56 am
Sravankumarkb
potential energy scan over a bond fails
1 2537 Oct 28th 12:01 pm
Edoapra
"dft_input: unknown directive" in ONIOM jobs
1 2508 Oct 28th 11:38 am
Edoapra
hnd_opt: no geometry 911 error
1 1890 Oct 28th 8:29 am
Edoapra
error : sym_center_map is inconsistent with requested accuracy
0 1912 Oct 25th 11:13 am
Sravankumarkb
kr_malloc failed
4 2134 Oct 22nd 1:33 am
Jbaltrus
minimizing the forces on some atoms in the geometry
0 1378 Oct 21st 9:09 am
Sravankumarkb
Dplot output charge density, total number of electron incorrect
4 4233 Oct 18th 5:32 am
Yiy

Forum >> NWChem's corner >> Running NWChem
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