Dear all,
I'm wondering how to obtain a wavefunction file (.wfn) for a given excited-state with Gaussian09 or Gaussian16
Let's consider I use TD-DFT for the determination of 10 excited-states of acetone in gaseous phase (singlets and triplets) and that I optimize at the same level of theory my molecule to find ground-state geometry and generating a checkpoint file "acetone.chk". My input could be something as :
__________________________________________________________________________________________
%NPROC=**
%MEM=**
%Chk=acetone.chk
#P WB97XD DEF2TZVP TD(NSTATES=10, 50-50) GEOM=CHECK GUESS=READ IOP(9/40=4)
acetone
0 1
__________________________________________________________________________________________
I am able to find with normal termination, the desired excited-states.
Now, I would like to know how to optimize, for example, singlet excited-state number 2 and obtain a wavefunction file. I already tried a possibility with "--Link1--". For example as an input,
__________________________________________________________________________________________
%NPROC=**
%MEM=**
%Chk=acetone.chk
#P WB97XD DEF2TZVP TD(NSTATES=10, 50-50) GEOM=CHECK GUESS=READ IOP(9/40=4)
acetone
0 1
--Link1--
%NPROC=**
%MEM=**
%Chk=acetone.chk
#P WB97XD DEF2TZVP TD(ROOT=2, READ) OUT=WFN OPT FREQ GEOM=CHECK GUESS=READ IOP(9/40=4)
acetone
0 1
acetone.wfn
__________________________________________________________________________________________
But could not access a wavefunction file. I saw that the use of DENSITY=CURRENT in some examples and already tried. Without success. Furthermore, Error termination is always provided with "Unable to restart since not pure spin-state".
As calculations of excited-states is not my speciality, I thank you by advance for indicating me my errors and for leading me to obtain a proper input file for calculation.
Dear all,
I might have found an answer to my own question. As I didn't receive any answers, either it might be something that is not currently done neither too few people studied this and the probability to find an expert at a good moment is low !
I made this calculation to obtain desired *.chk, *.wfn file for a given singlet excited state (n°2) on Gaussian16 :
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%NPROC=**
%MEM=***
%Chk=formaldehyde
# UWB97XD DEF2TZVP TD(NStates=100, 50-50, ROOT=2) DENSITY=CURRENT OUT=WFN OPT POP=FULL GFINPUT IOP(9/40=4) FREQ
formaldehyde
0 1
O -0.361966 1.151867 -0.000043
C -0.408875 -0.042316 0.000028
H -0.711446 -0.616894 -0.896653
H -0.152353 -0.638937 0.896668
formaldehyde.wfn
---------------------------------------------------------------------------------
I obtained what I wanted: C(sp2)=O to C(sp3)-O and I'm able to map electrostatic potential on a electron density isovalue to depict the change in geometry/reactivity at this excited-state.
I hope this could help people reading this question in the future !
It's very difficult find someone that know of the topic, i am in the similar situation but i know that you can find the wave function of excited state with gamess using CIS for example i put one example of the excited state of the water
$CONTRL SCFTYP=RHF CITYP=CIS AIMPAC=.TRUE. $END
$SYSTEM TIMLIM=3000 MEMORY=3000000 $END
$BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. DIFFS=.TRUE. $END
$CIS NSTATE=10 ISTATE=7 IROOT=7 $END
$DATA
aguaEB
C1
O 8.0 0.0000000000 0.0000000000 0.1140390000
H 1.0 0.0000000000 0.7808430000 -0.4561550000
H 1.0 0.0000000000 -0.7808430000 -0.4561550000
$END
In the Istate and Iroot you put the excited state that you need the wave function
after that, gamess will produce one file with extencion .dat in this file there is a wave function of a excited state, you can convert this file to .wfn or .wfx
i hope that this information can help you
Dear Ismael Vargas Rodriguez , thank you for your kind answer, I hope this question will help people using Gaussian and Gamess. I also forgot to add that it is very important to check "spin population" in the output to be sure singlet or triplet nature exists in wavefunction file, spatial distribution of spin (spin density) could also be checked using Molden or Multiwfn (spin density).
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