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Displaying 25 results for: Huub Posts
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Thread Title Replies Views Last Action Forum
HOMO-LUMO gap in Aun
Started By : Alfcanova
1 1337 Apr 8th 6:27 pm
Huub
General Topics
run frozen or is it normal
Started By : Elvis
1 886 Apr 8th 6:05 pm
Huub
General Topics
SARC-ZORA @ nwchem 6.0
Started By : Elvis
1 1085 Apr 8th 5:59 pm
Huub
General Topics
how to put a charge in a certain atom
Started By : Tfliu
1 923 Apr 8th 5:37 pm
Huub
General Topics
failed convergance for a single atom
Started By : Alexx
1 1350 Apr 8th 5:27 pm
Huub
General Topics
nwchem-6.3 in cygwin
Started By : Manash
1 1131 Apr 8th 2:00 pm
Huub
Compiling NWChem
Generating sigma profiles from COSMO calculations
Started By : Vandhana16
1 1360 Apr 8th 1:24 pm
Huub
NWChem functionality
output exchange energy and potential at each grid point
Started By : Shipenn
1 1293 Mar 6th 4:37 pm
Huub
NWChem functionality
Two patches for ECCE/Gaussian 09
Started By : Ohlincha
3 2342 Feb 7th 5:37 am
Ohlincha
General ECCE Topics
Constrained DFT (CDFT) with plane wave?
Started By : Binjiang
1 1283 Feb 5th 11:35 am
Huub
NWChem functionality
How to do transition state calculations using nwchem...
Started By : Mhiranya
2 1374 Jan 30th 1:49 pm
Mhiranya
General Topics
Kinetic energy from correlated density matrix
Started By : Danielhmm
1 1148 Jan 24th 11:05 am
Huub
General Topics
B2PLYP and cgmin
Started By : Vincent
3 1518 Dec 10th 4:44 am
Vincent
NWChem functionality
Problem compiling NWChem on CYGWIN
Started By : Newuser
1 1432 Dec 9th 3:07 pm
Huub
Compiling NWChem
formatting problem (ACES II/CFOUR)
Started By : Irikura
2 2779 Dec 9th 3:02 pm
Huub
General BSE Topics
Problem with exporting Pseudopotential libraries
Started By : Sravankumarkb
1 1188 Dec 6th 4:18 pm
Huub
Running NWChem
how to fix origin?
Started By : Y.t.azar
3 1177 Dec 2nd 4:14 pm
Y.t.azar
General Topics
swapping alphas with betas
Started By : Adampelzer
2 1146 Nov 27th 8:35 pm
Adampelzer
Running NWChem
clearing shared memory from unterminated processes
Started By : Tpirojsi
3 8161 Nov 27th 12:49 pm
Tpirojsi
Running NWChem
def2 basis sets
Started By : Mark
3 4160 Nov 25th 12:59 pm
Huub
General BSE Topics
Input file errors; unexplained error messages
Started By : Tholme
2 1421 Nov 19th 1:22 pm
Tholme
Running NWChem
Apparent error in one d exponent in 6-311G(2df)-type basis sets
Started By : JDWatts
1 3048 Nov 18th 4:00 pm
Huub
General BSE Topics
CPHF error: "could not allocate g_fock 555"
Started By : DaniilKh
2 1570 Nov 5th 12:34 am
DaniilKh
Running NWChem
ECCE write permissions
Started By : Holyone2
4 1969 Nov 4th 2:59 am
Holyone2
General ECCE Topics
Compiling NWChem with ARMCI_NETWORK=MPI-TS
Started By : Tfjermestad
10 4959 Nov 4th 2:44 am
Tfjermestad
Compiling NWChem
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