occup structure

From NWChem

Viewed 481 times, With a total of 1 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 8
Posts 17
dear all,

about this kind of calculation:

for example for h20:
occup # core-hole in beta
6 6
1.0 0.0
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0
0.0 0.0
end
what can we do about large system ?
is below format true?
OCCUP
72 72
1.0 1.0 #Orbital 1
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0 #Orbital 5
[...]
1.0 1.0 #Orbital 60
1.0 1.0
1.0 1.0
0.070086937 1.0
1.0 1.0
1.0 1.0 # 65
1.0 1.0
1.0 1.0
0.940028887 1.0
1.0 1.0
1.0 1.0 #Orbital 70
0.929913062 0.0
0.062511272 0.0
end
Edited On 10:07:40 PM PDT - Sat, Jul 28th 2018 by Fatemeh

Clicked A Few Times
Threads 8
Posts 17
dear all,

how about the system's charge in this case?
doesn't necessary to determine that before occup block?


Forum >> NWChem's corner >> General Topics



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC