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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 498 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
ANO-RCC basis set for Yb
Started By : EmilioMac
3 73 Apr 4th 7:30 am
EmilioMac
DFT benchmark
Started By : Marcof
0 61 Apr 3rd 3:35 am
Marcof
Number of electrons from Molden
Started By : Bikash
8 122 Mar 27th 3:37 pm
Bikash
SODFT collinear or non-collinear xc contribution?
Started By : Jacques D
2 83 Mar 21st 2:47 am
Jacques D
CDFT fails with error message "CDFT: Unable to improve the multipliers"
Started By : Rangsiman
1 390 Mar 9th 10:02 am
Rangsiman
Oscillating energy in DFT; system does not converge
Started By : Ankit
0 102 Mar 8th 1:19 am
Ankit
RI-MP2 tutorial
Started By : P99
0 87 Feb 28th 10:50 pm
P99
SCF convergence problems
Started By : Anindya.mitra
2 117 Feb 21st 4:29 pm
Edoapra
esp ABS deviation %
Started By : P99
0 74 Feb 16th 12:31 am
P99
QA/doqmtests.mpi failures
Started By : Jasno
2 118 Feb 8th 2:42 am
Jasno
instruction for carrying out UHF calculations of H2 molecule
Started By : Ypwang
2 183 Jan 30th 9:23 pm
Ypwang
BSSE energy negative value
Started By : Marcel
3 121 Jan 26th 10:33 am
Edoapra
Apparent bug in Hartree-Fock energies for selected cases with diffuse basis sets
Started By : Ctu
2 166 Jan 23rd 4:03 am
Ctu
ga_print
Started By : Jacques D
2 105 Jan 23rd 2:04 am
Jacques D
oscillator strength for EOM-CC
Started By : Michaelm
1 203 Dec 23rd 2:29 am
Michaelm
write-failed error on large systems
Started By : Samarjeet
3 145 Dec 21st 3:45 pm
Samarjeet
Regarding generation of output file
Started By : Ashimabajaj
1 192 Dec 18th 8:53 am
Samarjeet
COSMO-SMD optimization of large systems
Started By : Samarjeet
0 160 Dec 18th 8:07 am
Samarjeet
NWChem 6.6-27746 error with aug-cc-pvdz but not with 6-31g
Started By : Twotoneblue
9 253 Dec 13th 2:15 pm
Twotoneblue
Third release candidate for NWChem 6.8 available
Started By : Edoapra
7 921 Dec 3rd 4:06 pm
Edoapra
NWChem 6.6 -segmentation fault
Started By : Akrish
0 258 Nov 29th 11:10 pm
Akrish
TAMD
Started By : Silvio
0 203 Nov 12th 3:47 am
Silvio
cvr_scaling bug in zcoord
Started By : Sandile5
1 181 Nov 6th 1:18 pm
Edoapra
Use RT-TDDFT to Explore Phosphorescence
Started By : Rossi
2 405 Nov 2nd 4:42 am
Sean
Long range Hartree fock.
Started By : Bikash Patra
0 183 Oct 7th 11:00 am
Bikash Patra

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