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| 10:57:33 AM PDT - Fri, Jun 5th 2015 |
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Dear developers,
I am having difficulty understanding a calculation I am running in order to get zero phonon line of MgP (Mg-Porphyrin)
MgP has two degenerate roots, which split if you break the symmetry of the ring. There next root is well seperated by around 1.2 eV
The vertical excitation (Ground state energy + Root1 = -1187.669221804102 +0.089440466) is at -1187.5797813 Ha
When I relax the system in excited state, the energy starts at -1187.5797813 Ha, as expected, but goes UP to -1187.45264016 Ha. The forces in the meantime go down.
As far as I know, it is impossible to have ZPL higher in energy than a vertical excitation, at most they can be at the same energy.
Am I interpreting the values printed in output incorrectly?
How does a geometry relaxation can go up in energy?
Are the values given in the output somehow contain other terms, i.e. the constraints etc. ?
Please find the input file attached.
All the best,
Baris
START MgP-medium-lrtddft-hse06-rlxroot1
TITLE "MgP-medium-lrtddft HSE06"
memory total 3000 mb
GEOMETRY "HSE06" noautoz noautoz nocenter noautosym
C 7.589163 12.423772 5.000000
C 8.911513 12.862607 5.000000
C 7.142217 11.104027 5.000000
C 11.104127 12.856943 5.000000
C 7.136107 8.911806 5.000000
C 12.424227 12.410662 5.000000
C 7.576135 7.589836 5.000000
C 9.332355 14.237513 5.000000
C 5.764970 10.690630 5.000000
C 12.864239 11.088390 5.000000
C 8.896154 7.143870 5.000000
C 10.690051 14.234182 5.000000
C 5.761182 9.332844 5.000000
C 12.411200 7.575905 5.000000
C 12.858283 8.895815 5.000000
C 11.088760 7.136906 5.000000
C 14.239210 10.666937 5.000000
C 9.308957 5.766676 5.000000
C 14.235534 9.309599 5.000000
C 10.666699 5.762197 5.000000
N 10.005638 12.049970 5.000000
N 7.948937 10.005645 5.000000
N 12.051413 9.994363 5.000000
N 9.994979 7.950062 5.000000
H 6.823282 13.194398 5.000000
H 13.194434 13.177073 5.000000
H 6.806329 6.823143 5.000000
H 13.176954 6.805048 5.000000
H 8.671200 15.095293 5.000000
H 4.910102 11.355453 5.000000
H 11.354188 15.089661 5.000000
H 4.902821 8.672514 5.000000
H 15.098017 11.327250 5.000000
H 8.642878 4.912827 5.000000
H 15.090827 8.644769 5.000000
H 11.326312 4.903302 5.000000
Mg 9.999605 9.999319 5.000000
symmetry C1
END
BASIS "very large" SPHERICAL
* library aug-cc-pvtz
END
BASIS "large" SPHERICAL
* library maug-cc-pvdz
END
BASIS "large2" SPHERICAL
* library aug-cc-pvdz
END
BASIS "medium" SPHERICAL
* library 6-31+g*
END
BASIS "small" SPHERICAL
* library sto-3g
END
echo
###################Production run
set "ao basis" "medium"
set geometry "HSE06"
SCF
maxiter 200
semidirect filesize 0
vectors output MgP-medium-lrtddft-hse06-hf.movecs
END
DFT
direct
iterations 100
decomp
XC xpbe96 1.0 xcampbe96 -0.25 cpbe96 1.0 srhfexch 0.25
cam 0.11 cam_alpha 0.0 cam_beta 1.0
vectors input MgP-medium-lrtddft-hse06-hf.movecs
#vectors input MgP-medium-lrtddft-hse06.movecs
vectors output MgP-medium-lrtddft-hse06.movecs
END
TDDFT
RPA
SINGLET
NOTRIPLET
NROOTS 10
TARGET 1
CIVECS
GRAD
ROOT 1
END
FREEZE ATOMIC
END
driver
maxiter 200
XYZ MgP-medium-lrtddft-hse06-rlxroot1
TRUST 0.1
SADSTP 0.05
end
TASK SCF ENERGY
TASK DFT ENERGY
task tddft optimize
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-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
Dr. O. Baris Malcioglu,
University of Liege,
Bât. B5 Physique de la matière condensée
allée du 6 Août 17
4000 Liège 1
Belgique
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