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Displaying 25 results for: Jbaltrus Topics
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no way to perform TS search
Started By : Jbaltrus
1 1460 Oct 11th 11:18 am
Jbaltrus
Running NWChem
optimization fluctuating and running out of cycles
Started By : Jbaltrus
1 1188 Oct 8th 12:37 pm
Jbaltrus
General Topics
Pneb_w_diag: ZHEEV failed
Started By : Jbaltrus
1 1978 Dec 1st 7:03 pm
Tholme
Running NWChem
parameter ot of range in legendre_lm
Started By : Jbaltrus
0 1451 Nov 22nd 8:43 am
Jbaltrus
Running NWChem
units of cutoff in NWPW
Started By : Jbaltrus
0 1415 Nov 22nd 3:58 am
Jbaltrus
Running NWChem
dispersion correction in plane wave
Started By : Jbaltrus
1 1600 Nov 1st 4:04 pm
Jbaltrus
NWChem functionality
hnd_opt: no geometry 911 error
Started By : Jbaltrus
1 1736 Oct 28th 7:29 am
Edoapra
Running NWChem
kr_malloc failed
Started By : Jbaltrus
4 1976 Oct 22nd 12:33 am
Jbaltrus
Running NWChem
IRC calculations
Started By : Jbaltrus
4 4225 Oct 3rd 2:07 pm
Jbaltrus
NWChem functionality
difficulty optimizing both cell and coordinates in nwpw
Started By : Jbaltrus
0 1635 Sep 22nd 12:43 am
Jbaltrus
Running NWChem
sym_movecs_adapt error
Started By : Jbaltrus
1 1570 Sep 20th 11:27 am
Jbaltrus
Running NWChem
VELOCITY in CD calcs
Started By : Jbaltrus
0 1299 Sep 13th 2:12 pm
Jbaltrus
Running NWChem
disable DFT parameter carryover
Started By : Jbaltrus
4 1803 Sep 12th 11:02 am
Jbaltrus
Running NWChem
ipo: warning #11010: file format not recognized for /opt/intel/bin
Started By : Jbaltrus
2 4089 Aug 12th 10:26 am
Jbaltrus
Compiling NWChem
URL not found
Started By : Jbaltrus
0 1171 Aug 12th 10:10 am
Jbaltrus
General Topics
pressure in thermo calculations
Started By : Jbaltrus
0 1815 Jun 20th 9:14 pm
Jbaltrus
NWChem functionality
nwpw optimization wrong
Started By : Jbaltrus
5 2717 Nov 12th 11:13 pm
Jbaltrus
Running NWChem
unit cell size doubles
Started By : Jbaltrus
2 2661 Nov 10th 2:06 am
Jbaltrus
Running NWChem
TDDFT and periodic boundary methods
Started By : Jbaltrus
1 1678 Aug 3rd 8:02 am
Bert
NWChem functionality
surface in NWPW or BAND
Started By : Jbaltrus
0 1668 Apr 13th 9:28 pm
Jbaltrus
Running NWChem
0:0:dai_write_param: filename too long::: 97
Started By : Jbaltrus
5 3799 Feb 12th 5:54 am
Jbaltrus
Running NWChem
TDDFT aborts
Started By : Jbaltrus
2 1787 Feb 12th 5:52 am
Jbaltrus
Running NWChem
hybrid functionals with band
Started By : Jbaltrus
3 2533 Feb 7th 11:36 am
Bylaska
NWChem functionality
includestress vs includelattice
Started By : Jbaltrus
1 2225 Feb 7th 11:30 am
Bylaska
General Topics
FREEZE atomic
Started By : Jbaltrus
1 2902 Feb 5th 9:18 pm
Niri
NWChem functionality
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