[molpro-user] Ask help on molpro calculation as a new user
Yin,Shi
Shi.Yin at colostate.edu
Wed Dec 7 17:32:47 CET 2016
Dear Molpro folks,
I am, Shi Yin, working in Prof. Elliot Bernstein group, Chemistry department at Colorado State University. Recently, I start to use molpro to do calculation on iron sulfur negative ion clusters.
I am trying to do calculations of their theoretical first vertical detachment energies (VDE = E neutral at optimized anion geometry - E optimized anion). I start with FeS- as a test firstly.
The following is my input file:
***,FeS-
memory,400,M
gprint
symmetry,nosym
geometry={
2
FeS
Fe -0.33994333 0.04249292 0.00000000
S 1.83005667 0.04249292 0.00000000
}
basis=TZVP
{uhf
wf,spin=3,charge=-1}
optg !geometry optimization of quartet anion FeS- using hf
{uhf
wf,spin=2,charge=0} !single point energy of triplet neutral FeS with above optimized geometry of quartet anion FeS- using hf
{uhf
wf,spin=4,charge=0} !single point energy of quintet neutral FeS with above optimized geometry of quartet anion FeS- using hf
---
The result I obtained is:
UHF-SCF UHF-SCF OPTG(UHF) UHF-SCF
-1659.77314480 -1659.70612062 -1659.86274040 -1659.85196075
Thus, I can obtain the VDE = -1659.77314480 - (-1659.86274040) = 0.0895956 Hartree = 2.438 eV.
And then, I did the same thing using B3lyp and TZVP.
The input:
***,FeS-
memory,400,M
gprint
symmetry,nosym
geometry={
2
FeS
Fe -0.33994333 0.04249292 0.00000000
S 1.83005667 0.04249292 0.00000000
}
basis=TZVP
{uks,b3lyp
wf,spin=3,charge=-1}
optg
{uks,b3lyp
wf,spin=2,charge=0}
{uks,b3lyp
wf,spin=4,charge=0}
---
The results:
UKS-SCF UKS-SCF OPTG(UKS) UKS-SCF
-1661.78663123 -1661.76503538 -1661.76845789 -1661.76799811
Thus, I can obtain the VDE = -1661.78663123 - (-1661.76845789) = -0.01817334 Hartree = -0.494 eV.
Because I used Gaussian previously, I compared obtained results with Gaussian, and experimental results, as listed in the following table.
Molpro
Gaussian
hf/TZVP
B3lyp/TZVP
hf/TZVP
B3lyp/TZVP
Calculated VDE of quartet anion FeS- (ground state)
2.438 eV
-0.494 eV
0.83 eV
1.43 eV
Experimental VDE of anion FeS-
1.85 eV
I am confused, because the results obtained by Molpro are very different with that obtained by Gaussian, and the Gaussian results seems more reasonable comparing with the experimental result.
Since I am a new user of Molpro, I am not sure my Molpro calculations are right or not. Could someone help me to check my input file to see if there is any problem or mistake?
Or please feel free to let me know any comments and suggestions to understand the above results listed in the table.
I will appreciate your reply and help very much!
Best regards,
Shi Yin
--
Shi Yin
Web site: http://sites.chem.colostate.edu/bernsteinlab/SY.htm
Department of Chemistry
Colorado State University
Fort Collins, CO 80523
Phone Numbers: Office 970-491-5741; Lab -5787
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20161207/49e178e7/attachment.html>
More information about the Molpro-user
mailing list