iOpenShell » Q-Chem specific questions » Error when using TDDFT with M06-2X functional

Error when using TDDFT with M06-2X functional

Page: 1

Author Post
Member
Registered: Feb 2017
Posts: 1
Dear all,

When I tried to calculated excited state properties with M06-2X, Q-Chem collapses with error, while other functionals seem to be working well.

Here is my input:

$molecule
0 1
C
H 1 1.089891
H 1 1.090022 2 109.407394
H 1 1.090023 2 109.408115 3 -119.961132 0
H 1 1.090415 2 109.524046 3 120.019205 0
$end

$rem
method = m062x
basis = 6-31G
mem_total 6000
mem_static 200
CIS_N_ROOTs 5
cis_singlets true
cis_triplets true
$end

The job died when trying to converge CIS:

Using SG-1 standard quadrature grid
Triplet excitation energies requested
Singlet excitation energies requested
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
*** Error in `/home/qyuan/qchem/exe/qcprog.exe': free(): invalid next size (normal): 0x000000001c2ecca0 ***
*** Error in `/home/qyuan/qchem/exe/qcprog.exe': free(): invalid next size (normal): 0x000000001b315800 ***
*** Error in `/home/qyuan/qchem/exe/qcprog.exe': double free or corruption (!prev): 0x000000001ba0bba0 ***
*** Error in `/home/qyuan/qchem/exe/qcprog.exe': double free or corruption (!prev): 0x000000001a7cb150 ***
*** Error in `/home/qyuan/qchem/exe/qcprog.exe': double free or corruption (!prev): 0x000000001b2d6170 ***
*** Error in `/home/qyuan/qchem/exe/qcprog.exe': double free or corruption (!prev): 0x000000001c0b9b40 ***

Any help would be highly appreciated.

Thank you so much.
Member
Registered: Sep 2007
Posts: 58
Hi,

Sorry for the delay.

To use M06-2X with TDDFT, please set NEW_DFT = 1. This bug has been fixed in the next release.

Thank you,

Page: 1

iOpenShell » Q-Chem specific questions » Error when using TDDFT with M06-2X functional