[molpro-user] Question regarding paper "The Electronic Ground State of [Fe(CO)3(NO)]- A Spectroscopic and Theoretical Study"
Martin Spenke
martinspenke at yahoo.de
Mon Jan 18 03:21:23 CET 2016
Dear Gerald,
I try to reproduce your results of the paper : "The Electronic Ground State of [Fe(CO)3(NO)] anion : A Spectroscopic and Theoretical Study"
Unfortunately i have some difficulties to obtain the same results as given in the supporting information, such as table 3 of SI.I am interested in the B3LYP energy of the singlet state in gas phase.
Input file :
-----------------------------------
memory,2000,m CHARGE=-1.0
basis=aug-cc-pvtzgeomtyp = xyzangstromgeometry={Fe -0.9559181 1.7542429 0.8643779 O 1.6875237 2.2789408 1.7568876 N 0.5744343 2.0579234 1.3807610 O -1.8012389 -1.0592742 0.9994880 C -1.4897965 0.0556769 0.9372597 O -1.5148757 2.4717214 -1.9323421 C -1.3172732 2.1810605 -0.8275995 O -3.0864732 3.1499070 2.3344884 C -2.2634060 2.5892981 1.7409693 }
{ks,b3lyp;wf,82,,spin=0;}-----------------------------------
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -1732.04689006 2728.637148 1.44650 4.16613 2.61839 0 start 2 0.000D+00 0.119D-01 -1717.37608441 2442.630283 -10.52884 -1.99111 4.18290 1 diag 3 0.253D-01 0.304D-01 -1731.67339828 2727.051675 -0.45209 4.73277 0.06107 2 diag 4 0.240D-01 0.128D-01 -1732.48029617 2710.694530 0.72134 4.28500 1.67309 3 diag 5 0.361D-02 0.926D-02 -1732.95456105 2679.504948 -3.62518 2.80551 1.36636 4 diag 6 0.624D-02 0.502D-02 -1733.13651096 2666.451742 0.07195 3.57939 2.37498 5 diag 7 0.564D-02 0.289D-02 -1733.21642065 2663.016341 -1.84661 3.38203 1.06840 6 diag 8 0.287D-02 0.175D-02 -1733.23667372 2662.133073 -1.29163 3.22800 2.18427 7 diag 9 0.149D-02 0.113D-02 -1733.24622642 2659.368219 -1.65706 3.16293 1.88575 8 diag 10 0.648D-03 0.565D-03 -1733.24850885 2658.172987 -1.53375 3.22353 1.81519 9 orth 11 0.369D-03 0.260D-03 -1733.24918622 2656.535440 -1.74688 3.16512 1.83277 9 diag 12 0.232D-03 0.908D-04 -1733.24927720 2656.784548 -1.63295 3.18701 1.84803 9 diag 13 0.103D-03 0.407D-04 -1733.24930933 2656.843096 -1.66658 3.17814 1.84345 9 diag 14 0.501D-04 0.131D-04 -1733.24931771 2656.875855 -1.66756 3.18433 1.84357 9 diag 15 0.301D-04 0.690D-05 -1733.24932736 2656.873476 -1.66969 3.18468 1.84394 9 diag 16 0.398D-04 0.626D-05 -1733.24933696 2656.868933 -1.67046 3.18881 1.84593 9 diag 17 0.417D-04 0.672D-05 -1733.24934850 2656.866429 -1.67134 3.19112 1.84743 9 diag 18 0.509D-04 0.616D-05 -1733.24937578 2656.865934 -1.67534 3.19821 1.85060 9 diag 19 0.128D-03 0.605D-05 -1733.24939808 2656.895967 -1.67714 3.20547 1.85385 9 fixocc 20 0.114D-03 0.745D-05 -1733.24944941 2656.877597 -1.68359 3.22622 1.86007 9 orth 21 0.314D-03 0.590D-05 -1733.24944133 2656.852900 -1.68419 3.22055 1.86052 9 diag 22 0.596D-04 0.532D-05 -1733.24948003 2656.883755 -1.68657 3.24334 1.86607 9 diag 23 0.332D-03 0.711D-05 -1733.24948560 2656.882621 -1.69149 3.24632 1.86738 9 diag 24 0.657D-04 0.565D-05 -1733.24949151 2656.874997 -1.69111 3.25252 1.86965 9 diag 25 0.832D-04 0.379D-05 -1733.24949807 2656.866966 -1.69508 3.26095 1.87389 9 diag 26 0.146D-03 0.198D-05 -1733.24949938 2656.859752 -1.69702 3.26486 1.87363 9 diag 27 0.602D-04 0.212D-05 -1733.24949913 2656.870448 -1.69514 3.26272 1.87593 9 diag 28 0.269D-04 0.231D-05 -1733.24950032 2656.867948 -1.69713 3.26793 1.87674 9 diag 29 0.766D-04 0.121D-05 -1733.24950033 2656.861263 -1.69668 3.26681 1.87752 9 diag 30 0.141D-04 0.172D-05 -1733.24950063 2656.867593 -1.69757 3.26892 1.87798 9 orth 31 0.341D-04 0.119D-05 -1733.24950066 2656.865725 -1.69749 3.26916 1.87815 9 diag 32 0.615D-05 0.771D-06 -1733.24950055 2656.849075 -1.69958 3.26847 1.87663 0 orth
Final occupancy: 41
!RKS STATE 1.1 Energy -1733.249500554955 Nuclear energy 608.02266987 One-electron energy -3579.22611727 Two-electron energy 1328.42453754 SCF exchange energy -108.23891939 Factor= 0.2000 Density functional -90.47059070 B88=-109.26691302 DIRAC=-100.38358886 LYP= -3.22273436 VWN5= -6.09111256 Virial quotient -1.00243064 !RKS STATE 1.1 Dipole moment -1.69958151 3.26846925 1.87662881 Dipole moment /Debye -4.31962238 8.30707609 4.76960226
-----------------------------------
The B3LYP energy of the singlet state of the molecule in gas phase should be according to the SI of the paper : -1733.74310572624 HaI obtain : -1733.249500554955 Ha
Best wishesMartin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20160118/b9a5469b/attachment-0001.html>
More information about the Molpro-user
mailing list