From NWChem
You are viewing a single post from the thread title above
|
|
|
Clicked A Few Times
Threads 16
Posts 40
|
|
| 2:11:06 PM PST - Tue, Jan 3rd 2012 |
|
Marat--here is select octaldump output from the database that is produced, including flanking date delimiters:
2645400 s nul u etx nul nul soh nul nul nul T u e sp D e
2645420 c sp 2 0 sp 1 2 : 5 0 : 2 4 sp 2 0
2645440 1 1 nl nul del del cr nul nul nul bs nul nul nul soh nul
2645460 nul nul b g j : s c f _ t y p e nul stx
2645500 nul nul nul nul nul nul nul dc3 nul nul nul $ nul nul nul soh
2645520 nul nul nul ! r t d b ! b g j : s c f
2645540 _ t y p e nul r etx nul nul soh nul nul nul T u
2645560 e sp D e c sp 2 0 sp 1 2 : 5 0 : 2
2645600 4 sp 2 0 1 1 nl nul del del ff nul nul nul eot nul
I see that later in the file, "scf:scf_type" is set to "UHF"; is bgj:scf_type supposed to carry a similar value? What does the "bgj" prefix signify?
Does "bgj_get_scf_method" pick up any information from the MO vector data that is read in? I reorder the MOs from a QM job to create the initial guess for the QMMM job, so it's possible that the input MO file is corrupted somewhere; however, reading them in seems to finish OK, but the (new, not from previous job) RTDB is corrupted:
Loading old vectors from job with title :
HYDB, HYDHA, bound peptides, +LTTAMF
Nuclear repulsion energy = 116449.2515172895
Bq nuclear interaction energy = 96.77135125975742
Time after variat. SCF: 65.9
Time prior to 1st pass: 68.8
bgj_get_scf_method: error reading rtdb 1
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
