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What is the default number of iterations for DFT job?
Started By : Jwkeller
4 3661 Feb 6th 11:18 am
Jwkeller
Running NWChem
Compiling on IBM P775
Started By : Lukas Demovic
2 2037 Feb 6th 1:11 am
Lukas Demovic
Compiling NWChem
What are input.gridpts.n and can they be deleted?
Started By : Jwkeller
1 1937 Feb 4th 1:28 pm
Edoapra
Running NWChem
gaussian cubes with multiple orbitals
Started By : Ddcr
1 1640 Jan 25th 3:07 pm
Edoapra
Running NWChem
CDFT: Unable to improve the multipliers 0
Started By : Bbob79
7 3576 Jan 21st 12:11 pm
Edoapra
Running NWChem
Fractional occupation
Started By : Vhs
2 2220 Jan 21st 6:23 am
Vhs
General Topics
Compiling with i4 instead of i8 on 64-bit machine
Started By : Logsdail
8 3012 Jan 18th 5:16 pm
Logsdail
Compiling NWChem
O3LYP and LC-wPBE give different results from G09
Started By : Beulahsu
3 3974 Jan 17th 1:42 am
Beulahsu
General Topics
memory problem for running CCSD(T) jobs
Started By : Zfang
5 3068 Jan 14th 9:20 am
Edoapra
Running NWChem
Error running any job on cluster running Ubuntu 12.04
Started By : Flaregunhobo
4 2892 Dec 27th 8:34 pm
Flaregunhobo
Running NWChem
SCF convergence failure using aug-cc-pvdz for pyrene molecule
Started By : Sriramdl
1 1998 Dec 26th 12:01 pm
Edoapra
Running NWChem
A segmentation Violation error in the frequency analysis
Started By : Futofuji
7 3913 Dec 23rd 2:52 pm
Futofuji
Running NWChem
Is this a memory problem?
Started By : Psd
3 2834 Dec 10th 11:43 am
Karol
Running NWChem
(SOLVED) Loading a (buggy?) geometry.
Started By : Davis68
2 1905 Dec 5th 10:10 am
Davis68
Running NWChem
Strange behavior running parallel
Started By : Asa
7 6256 Dec 3rd 11:00 am
Asa
Running NWChem
Compiling NWChem 6.1 on Ubuntu 12.04
Started By : Flaregunhobo
2 2406 Nov 27th 10:51 pm
Flaregunhobo
Compiling NWChem
An error occured while computing integrals?
Started By : Alexbalboa
1 2201 Nov 26th 12:42 pm
Edoapra
Running NWChem
Compiling NWCHEM on Centos6.1 openmpi1.6 ifort icc
Started By : Sacch
12 4627 Nov 23rd 2:48 am
Sacch
Compiling NWChem
NWChem vs Gaussian energies
Started By : Clef
4 4731 Nov 21st 12:18 am
Clef
NWChem functionality
Different number of steps for the same job
Started By : Pierre-antoine
3 1849 Nov 20th 10:46 am
Edoapra
Running NWChem
Mismatch of integral count in ecp_hessian
Started By : Qjklw2012
2 1640 Nov 19th 6:26 pm
Edoapra
Running NWChem
Strange results with m06-2x...
Started By : Adampelzer
9 3813 Nov 19th 11:01 am
Huub
Running NWChem
memory problem in parallel running "ARMCI DASSERT fail"
Started By : Psd
9 10050 Nov 16th 12:52 pm
Karol
Running NWChem
Specify scratch disk for ccCA?
Started By : Andrew.yeung
5 1931 Nov 16th 12:10 pm
Andrew.yeung
Running NWChem
undefined reference to '_gfortran_copy_string'
Started By : Rwohlhueter
12 8943 Nov 16th 10:24 am
Edoapra
Compiling NWChem
Do I have an imaginary frequency?
Started By : Andrew.yeung
3 5530 Nov 13th 1:22 pm
Edoapra
Running NWChem
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