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Displaying 25 results for: Jbaltrus Topics
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no way to perform TS search
Started By : Jbaltrus
1 1366 Oct 11th 12:18 pm
Jbaltrus
Running NWChem
optimization fluctuating and running out of cycles
Started By : Jbaltrus
1 1083 Oct 8th 1:37 pm
Jbaltrus
General Topics
Pneb_w_diag: ZHEEV failed
Started By : Jbaltrus
1 1797 Dec 1st 8:03 pm
Tholme
Running NWChem
parameter ot of range in legendre_lm
Started By : Jbaltrus
0 1362 Nov 22nd 9:43 am
Jbaltrus
Running NWChem
units of cutoff in NWPW
Started By : Jbaltrus
0 1325 Nov 22nd 4:58 am
Jbaltrus
Running NWChem
dispersion correction in plane wave
Started By : Jbaltrus
1 1457 Nov 1st 5:04 pm
Jbaltrus
NWChem functionality
hnd_opt: no geometry 911 error
Started By : Jbaltrus
1 1611 Oct 28th 8:29 am
Edoapra
Running NWChem
kr_malloc failed
Started By : Jbaltrus
4 1830 Oct 22nd 1:33 am
Jbaltrus
Running NWChem
IRC calculations
Started By : Jbaltrus
4 3916 Oct 3rd 3:07 pm
Jbaltrus
NWChem functionality
difficulty optimizing both cell and coordinates in nwpw
Started By : Jbaltrus
0 1546 Sep 22nd 1:43 am
Jbaltrus
Running NWChem
sym_movecs_adapt error
Started By : Jbaltrus
1 1403 Sep 20th 12:27 pm
Jbaltrus
Running NWChem
VELOCITY in CD calcs
Started By : Jbaltrus
0 1224 Sep 13th 3:12 pm
Jbaltrus
Running NWChem
disable DFT parameter carryover
Started By : Jbaltrus
4 1709 Sep 12th 12:02 pm
Jbaltrus
Running NWChem
ipo: warning #11010: file format not recognized for /opt/intel/bin
Started By : Jbaltrus
2 3768 Aug 12th 11:26 am
Jbaltrus
Compiling NWChem
URL not found
Started By : Jbaltrus
0 1089 Aug 12th 11:10 am
Jbaltrus
General Topics
pressure in thermo calculations
Started By : Jbaltrus
0 1657 Jun 20th 10:14 pm
Jbaltrus
NWChem functionality
nwpw optimization wrong
Started By : Jbaltrus
5 2514 Nov 13th 12:13 am
Jbaltrus
Running NWChem
unit cell size doubles
Started By : Jbaltrus
2 2545 Nov 10th 3:06 am
Jbaltrus
Running NWChem
TDDFT and periodic boundary methods
Started By : Jbaltrus
1 1585 Aug 3rd 9:02 am
Bert
NWChem functionality
surface in NWPW or BAND
Started By : Jbaltrus
0 1588 Apr 13th 10:28 pm
Jbaltrus
Running NWChem
0:0:dai_write_param: filename too long::: 97
Started By : Jbaltrus
5 3603 Feb 12th 6:54 am
Jbaltrus
Running NWChem
TDDFT aborts
Started By : Jbaltrus
2 1684 Feb 12th 6:52 am
Jbaltrus
Running NWChem
hybrid functionals with band
Started By : Jbaltrus
3 2398 Feb 7th 12:36 pm
Bylaska
NWChem functionality
includestress vs includelattice
Started By : Jbaltrus
1 2156 Feb 7th 12:30 pm
Bylaska
General Topics
FREEZE atomic
Started By : Jbaltrus
1 2729 Feb 5th 10:18 pm
Niri
NWChem functionality
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