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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1081 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
SCF convergence problems
Started By : Anindya.mitra
2 196 Feb 21st 4:29 pm
Edoapra
esp ABS deviation %
Started By : P99
0 145 Feb 16th 12:31 am
P99
QA/doqmtests.mpi failures
Started By : Jasno
2 179 Feb 8th 2:42 am
Jasno
instruction for carrying out UHF calculations of H2 molecule
Started By : Ypwang
2 302 Jan 30th 9:23 pm
Ypwang
BSSE energy negative value
Started By : Marcel
3 244 Jan 26th 10:33 am
Edoapra
Apparent bug in Hartree-Fock energies for selected cases with diffuse basis sets
Started By : Ctu
2 231 Jan 23rd 4:03 am
Ctu
ga_print
Started By : Jacques D
2 210 Jan 23rd 2:04 am
Jacques D
oscillator strength for EOM-CC
Started By : Michaelm
1 344 Dec 23rd 2:29 am
Michaelm
write-failed error on large systems
Started By : Samarjeet
3 228 Dec 21st 3:45 pm
Samarjeet
Regarding generation of output file
Started By : Ashimabajaj
1 234 Dec 18th 8:53 am
Samarjeet
COSMO-SMD optimization of large systems
Started By : Samarjeet
0 230 Dec 18th 8:07 am
Samarjeet
NWChem 6.6-27746 error with aug-cc-pvdz but not with 6-31g
Started By : Twotoneblue
9 484 Dec 13th 2:15 pm
Twotoneblue
Third release candidate for NWChem 6.8 available
Started By : Edoapra
7 1394 Dec 3rd 4:06 pm
Edoapra
NWChem 6.6 -segmentation fault
Started By : Akrish
0 350 Nov 29th 11:10 pm
Akrish
TAMD
Started By : Silvio
0 263 Nov 12th 3:47 am
Silvio
cvr_scaling bug in zcoord
Started By : Sandile5
1 241 Nov 6th 1:18 pm
Edoapra
Use RT-TDDFT to Explore Phosphorescence
Started By : Rossi
2 487 Nov 2nd 4:42 am
Sean
Long range Hartree fock.
Started By : Bikash Patra
0 239 Oct 7th 11:00 am
Bikash Patra
meta-gga tddft
Started By : Subrata.jana
1 254 Sep 28th 10:42 am
Subrata.jana
TD-DFT excitation energies of neutral molecules
Started By : Orestis
0 326 Sep 27th 8:07 am
Orestis
Reading charge density
Started By : Bikash
2 336 Sep 12th 9:05 am
Bikash
input file for iodine compounds
Started By : Manu nwchem
1 377 Sep 1st 8:18 am
Manu nwchem
Error message in "dft 3cincor", revisited
Started By : Gerardo
4 345 Aug 11th 1:05 pm
Gerardo
When will new version of NWCHEM be released?
Started By : Xiongyan21
1 558 Jul 14th 7:13 pm
Xiongyan21
how to get band gap in eV
Started By : Subrata.jana
0 372 Jul 7th 9:37 pm
Subrata.jana
Regarding Calculation of Lennard-Jones potentials and Bond/Angle/Dihedral force constant in NWCHEM
Started By : Dasdevashishdas
0 369 Jun 26th 2:58 pm
Dasdevashishdas

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