# quick question RE:Spin-orbit ECPs (Stuttgart)

Viewed 703 times, With a total of 1 Posts

 Spinor Member Profile Send PM
 Just Got Here Threads 1 Posts 1
 4:32:56 AM PDT - Mon, Mar 13th 2017 Hey. I'm just learning to use NWChem (wrt my BsC project), and need to run some calculations (HgBr2 geometry optimization and DFT energy) using Stuttgart ECPs. For spin-orbit ECPs I'm planning to use Stuttgart ECPs: http://www.tc.uni-koeln.de/PP/clickpse.en.html " Pseudopotential ECP60MDF for Hg ! Q=20., MEFIT, MCDHF+Breit, Ref 37. Hg 0 ECP60MDF 5 60 H-Komponente 1 2 1.000000 0.000000 S-H 2 2 12.413071 275.774797 2 6.897913 49.267898 P-H 4 2 11.310320 80.506984 2 10.210773 161.034824 2 5.939804 9.083416 2 5.019755 18.367773 D-H 4 2 8.407895 51.137256 2 8.214086 76.707459 2 4.012612 6.561821 2 3.795398 9.818070 F-H 2 2 3.273106 9.429001 2 3.208321 12.494856 G-H 2 2 4.485296 -6.338414 2 4.513200 -8.099863 ! References: ! [37] D. Figgen, G. Rauhut, M. Dolg, H. Stoll, Chem. Phys. 311, 227 (2005). " To qoute NWChem manual: "For example, in the literature the Stuttgart potentials are defined as ?Ul and, hence, have to be multiplied by 2 / (2l + 1)." Does that mean that I need to multiply each coefficient in manually specified ECP by 2 / (2l + 1)? Best - Luna

 Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop Profile Send PM
 Forum Vet Threads 9 Posts 1522
 12:34:28 PM PDT - Mon, Mar 13th 2017 Luna This is the corresponding NWChem input for the Hg ECP ECP Hg nelec 60 Hg ul 2 1.0000000 0.0000000 Hg S 2 12.4130710 275.7747970 2 6.8979130 49.2678980 Hg P 2 11.3103200 80.5069840 2 10.2107730 161.0348240 2 5.9398040 9.0834160 2 5.0197550 18.3677730 Hg D 2 8.4078950 51.1372560 2 8.2140860 76.7074590 2 4.0126120 6.5618210 2 3.7953980 9.8180700 Hg F 2 3.2731060 9.4290010 2 3.2083210 12.4948560 Hg G 2 4.4852960 -6.3384140 2 4.5132000 -8.0998630 END

 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