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Displaying 25 results for: Huub Posts
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pcseg-n
Started By : Frj
5 1978 Apr 25th 10:17 am
Huub
General BSE Topics
ANO_RCC basis set missing bits
Started By : Lixpas
3 1739 Apr 25th 9:27 am
Huub
General BSE Topics
How to calculate the free energy from the nwchem output file
Started By : Mhiranya
2 1266 Apr 25th 7:34 am
Mhiranya
General Topics
DFT calculation on spin-orbit couplings: Insufficient memory in ecp_int2
Started By : DanielaT
6 1741 Apr 25th 4:18 am
DanielaT
Running NWChem
calculate potential energy of atoms
Started By : Neo
1 1254 Apr 24th 8:47 am
Huub
General Topics
spherical basis set causes segmentation violation error?
Started By : Dongxia
4 1365 Apr 21st 4:03 pm
Edoapra
Running NWChem
B2-LYP
Started By : P99
3 1361 Apr 20th 6:51 am
P99
General Topics
How to print the center of charge?
Started By : Ylniu
2 885 Apr 17th 7:41 am
Huub
Running NWChem
Compiling NWChem 6.3 on BlueGene/Q
Started By : Twk
5 1758 Apr 16th 12:52 pm
Huub
Compiling NWChem
META NWChem Website Fixed Width Layout
Started By : Exbuhe
2 849 Apr 16th 4:45 am
Exbuhe
General Topics
Enabling TCE_CUDA
Started By : Nino
1 1295 Apr 15th 3:48 pm
Huub
Compiling NWChem
convergence issue in CPHF: lkain
Started By : Leboss
1 1130 Apr 14th 12:04 pm
Leboss
Running NWChem
Water and gas phase environment
Started By : Prash kur
2 933 Apr 13th 3:37 am
PRASH KUR
Running NWChem
which would be the optimal hardware for future Nwchem versions ?
Started By : Edrisse.chermak
2 905 Apr 12th 5:47 am
Edrisse.chermak
General Topics
CDFT constain charge for help
Started By : Tfliu
2 1534 Apr 10th 10:13 pm
Tfliu
General Topics
Compiling NWChem with VampirTrace on Titan
Started By : Jagode
1 1213 Apr 10th 3:11 pm
Huub
Compiling NWChem
Question about flipping of molecular orbital coefficients in DFT.
Started By : Ylniu
2 1283 Apr 10th 2:11 am
Ylniu
Running NWChem
movecs_fragment: open shell mismatch
Started By : ThomasNiehaus
1 1862 Apr 8th 11:07 pm
Huub
Running NWChem
TCE Frequencies calculation
Started By : Hansly
1 1227 Apr 8th 10:51 pm
Huub
Running NWChem
MCSCF calculation of a lithium triplet dimer (edited on April 7th)
Started By : Kmh603
1 2013 Apr 8th 10:40 pm
Huub
Running NWChem
Two Molecule System Doesn't Optimize
Started By : Lkbalhorn
1 1152 Apr 8th 6:39 pm
Huub
General Topics
Fortran runtime error: Bad value during floating point read
Started By : Ifrit
1 9846 Apr 8th 6:28 pm
Huub
General Topics
APPLICATION TERMINATED WITH THE EXIT STRING....
Started By : Mhiranya
1 2751 Apr 8th 6:11 pm
Huub
General Topics
Understanding Numerical Gradients with TD-DFT
Started By : Pvallett
1 1289 Apr 8th 5:39 pm
Huub
General Topics
RESP example??
Started By : Grad
1 1429 Apr 8th 5:31 pm
Huub
General Topics
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