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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 273 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
SCF convergence problems
Started By : Anindya.mitra
2 12 Feb 21st 3:29 pm
Edoapra
instruction for carrying out UHF calculations of H2 molecule
Started By : Ypwang
2 75 Feb 19th 4:51 am
Xiongyan21
esp ABS deviation %
Started By : P99
0 22 Feb 15th 11:31 pm
P99
QA/doqmtests.mpi failures
Started By : Jasno
2 42 Feb 8th 1:42 am
Jasno
BSSE energy negative value
Started By : Marcel
3 64 Jan 26th 9:33 am
Edoapra
Apparent bug in Hartree-Fock energies for selected cases with diffuse basis sets
Started By : Ctu
2 62 Jan 23rd 3:03 am
Ctu
ga_print
Started By : Jacques D
2 49 Jan 23rd 1:04 am
Jacques D
oscillator strength for EOM-CC
Started By : Michaelm
1 108 Dec 23rd 1:29 am
Michaelm
write-failed error on large systems
Started By : Samarjeet
3 79 Dec 21st 2:45 pm
Samarjeet
Regarding generation of output file
Started By : Ashimabajaj
1 132 Dec 18th 7:53 am
Samarjeet
COSMO-SMD optimization of large systems
Started By : Samarjeet
0 85 Dec 18th 7:07 am
Samarjeet
NWChem 6.6-27746 error with aug-cc-pvdz but not with 6-31g
Started By : Twotoneblue
9 126 Dec 13th 1:15 pm
Twotoneblue
Third release candidate for NWChem 6.8 available
Started By : Edoapra
7 679 Dec 3rd 3:06 pm
Edoapra
NWChem 6.6 -segmentation fault
Started By : Akrish
0 151 Nov 29th 10:10 pm
Akrish
TAMD
Started By : Silvio
0 140 Nov 12th 2:47 am
Silvio
cvr_scaling bug in zcoord
Started By : Sandile5
1 129 Nov 6th 12:18 pm
Edoapra
When will new version of NWCHEM be released?
Started By : Xiongyan21
1 315 Nov 2nd 5:40 pm
Edoapra
Use RT-TDDFT to Explore Phosphorescence
Started By : Rossi
2 325 Nov 2nd 3:42 am
Sean
Long range Hartree fock.
Started By : Bikash Patra
0 122 Oct 7th 10:00 am
Bikash Patra
meta-gga tddft
Started By : Subrata.jana
1 154 Sep 28th 9:42 am
Subrata.jana
TD-DFT excitation energies of neutral molecules
Started By : Orestis
0 163 Sep 27th 7:07 am
Orestis
Reading charge density
Started By : Bikash
2 204 Sep 12th 8:05 am
Bikash
input file for iodine compounds
Started By : Manu nwchem
1 244 Sep 1st 7:18 am
Manu nwchem
Error message in "dft 3cincor", revisited
Started By : Gerardo
4 194 Aug 11th 12:05 pm
Gerardo
how to get band gap in eV
Started By : Subrata.jana
0 201 Jul 7th 8:37 pm
Subrata.jana

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