Multiwfn forum
Multiwfn official website: http://www.shanxitv.org/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com
You are not logged in.
- Topics: Active | Unanswered
#1 2019-04-09 02:10:59
- iampcd
- Member
- Registered: 2019-04-09
- Posts: 2
AdDNP dependent on basis set
Dear Multiwfn users:
Recently, I performed AdDNP analyses for Boron cluster with actinide atoms included, and when the ECP60MWB RECP with RSC basis set was used to describe the actinide atoms, the results of AdDNP analyses are: 36*3c-2e, 12*5c-2e, 8*6c-2e and 1*37-2e, on the other hand, when the ECP60MWB_SEG basis set was used, the results of AdDNP analyses are: 36*3c-2e, 24*5c-2e, 4*6c-2e. It is obviously that the results are very different. My question is which one is more correct?
Offline
#2 2019-04-09 12:52:42
Re: AdDNP dependent on basis set
What is the "RSC basis set"? In below page, I can only find ECP60MWB_SEG:
http://www.tc.uni-koeln.de/cgi-bin/pp.p … p=ECP60MWB
Offline
#3 2019-04-10 02:06:09
- iampcd
- Member
- Registered: 2019-04-09
- Posts: 2
Re: AdDNP dependent on basis set
The Stuttgart RSC 1997 ECP and associated basis set from https://bse.pnl.gov/bse/portal, it is also the SDD in Gaussian program.
Offline
#4 2019-04-11 00:06:32
Re: AdDNP dependent on basis set
In principle, the AdNDP result produced under the two basis set should not be so large...Note that the way of picking out AdNDP orbitals highly depends on the user's subjectivity. Without more information, I am difficult to say which result is more reliable; however, the ECP60MWB_SEG in the Stuttgart website should have better quality than the RSC basis set in EMSL, because the former is much newer and has larger size.
PS: The name of the method is AdNDP not AdDNP
Offline