Our information about functionals is organized both by program and by
functional.
This page contains the
density functionals
developed in the Truhlar group. They are classified into four
categories:
(i) the generalized
gradient approximation (GGA, in
which the density functional depends on the up and down spin densities
and their reduced gradient), (ii)
meta GGA (in which the
functional also depends on the up and down spin kinetic
energy densities), (iii) hybrid GGA (a combination of GGA with
Hartree-Fock
exchange), and (iv) hybrid meta GGA (a combination of meta GGA with
Hartree-Fock exchange).
GGA: MPWLYP1W,
PBE1W, PBELYP1W, MOHLYP
Meta-GGA:
TPSSLYP1W,
M06-L
Hybrid
GGA: MPW1K,
MPW3LYP,
MPWLYP1M
Hybrid meta-GGA: BB1K,
MPWB1K,
MPW1B95, TPSS1KCIS,
MPWKCIS1K,
MPW1KCIS,
PBE1KCIS, PW6B95,
PWB6K,
M05,
M05-2X,
M06-HF,
M06,
and M06-2X
References
The Minnesota density
functionals are
available in the following codes.
MPW1K
MPW1K
(1)
is a hybrid density functional that is available in the following
programs:
HONDOPLUS
NWChem
Version 5.0
Gaussian03
The options in the SCF section to run
MPW1K are:
$SCF
MAXIT=50, ACURCY=1E-8,
DFTFLG=1, DFTFUN=8
$END
The options in the dft section to
run MPW1K are:
dft
XC mpw1k
end
The keywords to run MPW1K/6-31+G(d,p)
with Gaussian98 are:
#mpwpw91/6-31+G(d,p)
IOp(5/45=10000428)
IOp(5/46=05720572)
IOp(5/47=10001000)
The keywords to run MPW1K/6-31+G(d,p) with Gaussian03
are:
#mpwpw91/6-31+G(d,p)
IOp(3/76=0572004280)
Note: Always run frequency calculations as a separate job when using
MPW1K in Gaussian.
Special note for some experienced users: Some changes were made to the IOps in different revisions of Gaussian03.
Below is
a table of the IOp
combinations that will correctly
evaluate MPW1K with the different revisions of Gaussian. If you used
the
keywords recommended above, please ignore this table.
|
Gaussian
version
|
MPW1K
|
Not MPW1K
|
|
g98
|
IOp(5/45=05720428)
|
IOp(3/76=0572004280)
|
|
|
IOp(5/45=10000428)
IOp(5/46=05720572)
IOp(5/47=10001000)
|
|
|
g03.b01
|
IOp(3/76=0572004280)
|
IOp(5/45=05720428)
|
|
|
IOp(3/76=1000004280)
IOp(3/77=0572005720)
IOp(3/78=10001000)
|
|
|
g03.b05
|
IOp(3/76=0572004280)
|
IOp(5/45=05720428)
|
|
|
IOp(3/76=1000004280)
IOp(3/77=0572005720)
IOp(3/78=1000010000)
|
IOp(3/76=1000004280)
IOp(3/77=0572005720)
IOp(3/78=10001000)
|
|
g03.c01
|
IOp(3/76=0572004280)
|
IOp(5/45=05720428)
|
|
|
IOp(3/76=1000004280)
IOp(3/77=0572005720)
IOp(3/78=1000010000)
|
IOp(3/76=1000004280)
IOp(3/77=0572005720)
IOp(3/78=10001000)
|
A note on MPW
notation
Note that mPW and MPW
are the same functional.
Furthermore, Adamo and Barone
italicize the m, but many later workers do not follow this
convention. In
our own work we use lower case m for the functionals in the original
paper of Adamo and Barone. We also
use lower case m if we simply combine the mPW
functional with any standard correlation function, such as in mPWLYP. However, if
any parameters are newly optimized
for the combination, then we use capital M, as in MPW1K, PW3LYP,
MPW1B95,
MPWB1K, MPWLYP1M, and MPWLYP1W.
mPW bug in
NWChem.htmlGaussian 98
Versions of GAUSSIAN98 through
g98.a11 have an error in the mPW
exchange functional; this error was first pointed out
in an appendix to a paper using this functional.(2)
The bug causes small errors in all energies calculated using hybrid DFT
methods
that involve the mPW or
MPW exchange functional,(3)
including MPW1K and mPW1PW91(3)
(also known as mPW0 and MPW25).
The typical error in bond energies introduced by the bug is about 0.1
kcal/mol.
The details of the bug
are documented here
The bug exists in all versions of Gaussian98 through revision a.11. The
bug has
been fixed in Gaussian03. Gaussian03
also allows a user to run
the old incorrect version of the mPW;
the keyword to
do this is OmPW.
MPW1K
in Jaguar
Jaguar-version
6.5 has a bug in MPW1K; it has the parameters of the original Adamo-Barone paper, which were
in error. For further
discussion of this bug, see the section entitled "mPW
bug in Gaussian 98"
BB1K
BB1K
(4)
is a hybrid density functional that is available in
the following programs:
Gaussian03
NWChem Version 5.0
How
to perform a BB1K calculation with Gaussian03
The input file to run BB1K/6-31+G(d,p) with Gaussian03
for CH3SH (QCISD/MG3
geometry) is:
CH3SHDIDZ.inp
The calculated energy is -438.704427 hartrees
at
theBB1K/6-31+G(d,p) level.
The input file to run BB1K/MG3S with Gaussian03
for CH3SH
(QCISD/MG3 geometry) is:
CH3SHMG3S.inp
The
calculated energy is -438.7473099 hartrees
at the BB1K/MG3S level.
The
MG3S basis set can be obtained from Truhlar group basis set
webpage.
Note: Always run frequency calculations as a separate job when using
BB1K in Gaussian.
How
to perform an
BB1K calculation with NWChem
Version 5.0
The options in the dft section to run BB1K are:
dft
XC bb1k
end
B1B95
bug in Gaussian03
The
online manual of Gaussian03 says
that "the B1B95 gives the hybrid
DFT
method employing Becke's
functional as defined in the original paper [480]."
However,
in Becke's paper,(5)
Becke said to use 28% HF
exchange, while in Gaussian03 Rev.
B01, this is incorrectly coded as 25%.
This
bug has been fixed in the new release Gaussian03
Rev. C01.
MPWB1K
and MPW1B95
MPWB1K
(6)
is hybrid meta DFT method for kinetics, and MPW1B95 (6)is
a hybrid meta DFT method for thermochemistry. Both
methods are available in the following programs:
Gaussian03
NWChem Version 5.0
Q-Chem
3.1
How
to
perform an MPWB1K or MPW1B95 calculation with Gaussian03
The
keywords to run MPWB1K/6-31+G(d,p) with Gaussian03
are:
#mpwb95/6-31+G(d,p)
IOp(3/76=0560004400)
The keywords to run MPW1B95/6-31+G(d,p) with Gaussian03
are:
#mpwb95/6-31+G(d,p)
IOp(3/76=0690003100)
Note: Always run frequency calculations as a separate job when using
MPWB1K and
MPW1B95 in Gaussian.
How
to
perform an MPWB1K or MPW1B95 calculation with NWChem
Version 5.0
The options in the dft section to run MPW1B95 are:
dft
XC mpw1b95
end
The options in the dft section to run MPWB1K are:
dft
XC mpwb1k
end
TPSS1KCIS
TPSS1KCIS
(7)
is a hybrid meta DFT method for thermochemistry, and
it is available in the following program:
Gaussian03
How
to
perform a TPSS1KCIS calculation with Gaussian03
The
keywords to run TPSS1KCIS/6-31+G(d,p) with Gaussian03
are:
#tpsskcis/6-31+G(d,p)
IOp(3/76=0870001300)
Note: Always run frequency calculations as a separate job when using
TPSS1KCIS
in Gaussian03.
MPW3LYP
MPW3LYP
(6)
is a hybrid DFT method for thermochemistry, and it is
available in the following programs:
Gaussian03
NWChem
The
keywords to run MPW3LYP/6-31+G(d,p) with Gaussian03
are:
#mpwlyp/6-31+G(d,p)
IOp(3/76=1000002000) IOp(3/77=0720008000)
IOp(3/78=0810010000)
Note: Always run frequency calculations as a separate job when using
MPW3LYP in
Gaussian03.
The options in the dft section to run MPW3LYP are:
dft
XC vwn_1_rpa 0.19 lyp 0.81 HFexch 0.20 slater 0.80 mpw91 nonlocal 0.72
end
MPWKCIS1K
and MPW1KCIS
MPWKCIS1K
(8)
and MPW1KCIS (8)
are hybrid meta DFT methods for thermochemistry. Both
methods are available in the following program:
Gaussian03
How
to
perform an MPWKCIS1K or MPW1KCIS calculation with Gaussian03
The
keywords to run MPWKCIS1K/6-31+G(d,p) with Gaussian03
are:
#MPWKCIS/6-31+G(d,p)
IOp(3/76= 0590004100)
The keywords to run MPW1KCIS/6-31+G(d,p) with Gaussian03
are:
# MPWKCIS/6-31+G(d,p)
IOp(3/76= 0850001500)
Note: Always run frequency calculations as a separate job when using
MPWKCIS1K
and MPW1KCIS in Gaussian.
Note
that Gaussian03 originally had a bug as far as
combining the mPW or
PBE functional with KCIS one. Because
of this bug, the KCIS
functional, when used with mPW
or PBE, was evaluated
in the tau = 0 limit. The
bug is
fixed as of version D01/02. Unfortunately, MPWKCIS1K and MPW1KCIS were
parameterized
before the bug was fixed.
PBE1KCIS
PBE1KCIS
(9)
is a hybrid meta DFT method for thermochemistry, and
it is available in the following program:
Gaussian03
How
to
perform a PBE1KCIS calculation with Gaussian03
The
keywords to run PBE1KCIS/6-31+G(d,p) with Gaussian03
are:
#pbekcis/6-31+G(d,p)
IOp(3/76=0780002200)
Note: Always run frequency calculations as a separate job when using
PBE1KCIS
in Gaussian03.
Note
that Gaussian03 originally had a bug as far as
combining the mPW or
PBE functional with KCIS one. Because
of this bug, the KCIS
functional, when used with mPW
or PBE, was evaluated
in the tau = 0 limit. The
bug is
fixed as of version D01/02. Unfortunately, PBE1KCIS was parameterized
before
the bug was fixed.
MPWLYP1W,
PBE1W, PBELYP1W, TSSLYP1W
PBE1W,
MPWLYP1W, TPSSLYP1W, MPWLYP1W are non-hybrid
density functionals parameterized for water (10)
.
All
four methods are available in the program:
Gaussian03
How
to perform MPWLYP1W, PBE1W, PBELYP1W, TPSSLYP1W in
Gaussian03:
The
keywords to run PBE1W/6-31+G(d,p) with Gaussian03
are:
#pbepbe/6-31+G(d,p)
IOp(3/78=0740010000)
The
keywords to run MPWLYP1W/6-31+G(d,p) with Gaussian03
are:
#mpwv5lyp/6-31+G(d,p)
IOp(3/78=0880010000)
The
keywords to run PBELYP1W in Gaussian03
are:
#pbev5lyp/6-31+G(d,p)
IOp(3/78=0540010000)
The
keywords to run TPSSLYP1W in Gaussian03
are:
#tpssv5lyp/6-31+G(d,p)
IOp(3/78=0740010000)
Note
:
Always run frequency calculations as a separate job when
using any of
these functionals in Gaussian03.
PWB6K
and
PW6B95
PWB6K
(11)
is hybrid meta DFT method for kinetics, and PW6B95 (11)
is a hybrid meta DFT method for thermochemistry. Both
methods are available in the following programs:
Gaussian03-MN-GFM
Q-Chem
3.1
NWChem
Version 5.0
Jaguar
How
to
perform an PWB6K or PW6B95 calculation with Gaussian03-MN-GFM
The
keywords to run PWB6K/6-31+G(d,p) with Gaussian03-MN-GFM
are:
#pwb6k/6-31+G(d,p)
The keywords to run MPW1B95/6-31+G(d,p) with Gaussian03-MN-GFM
are:
#pw6b95/6-31+G(d,p)
How
to
perform an
PWB6K or PW6B95 calculation with NWChem
Version 5.0
The options in the dft section to run PWB6K are:
dft
XC pwb6k
end
The options in the dft section to run PW6B95 are:
dft
XC pw6b95
end
M05
and
M05-2X
M05
(12)
and M05-2X (13, 18)
are hybrid meta DFT methods. Both methods are
available in the following programs:
Gaussian03
Q-Chem
3.1
ADF
NWChem
Version 5.0
Jaguar
How
to
perform an M05 or M05-2X calculation with Gaussian03
The
keywords to run M05/6-31+G(d,p) with Gaussian03
are:
#m05/6-31+G(d,p)
The keywords to run M05-2X/6-31+G(d,p) with Gaussian03
are:
#m052X/6-31+G(d,p)
How
to
perform an M05 or M05-2X calculation with NWChem
Version 5.0
The options in the dft section to run M05 are:
dft
XC m05
end
The options in the dft section to run M05-2X are:
dft
XC m05-2x
end
MPWLYP1M
MPWLYP1M (14)
is a hybrid DFT method for organometallic chemistry,
and it is available in the following programs:
Gaussian03
NWChem Version 5.0
How
to
perform an MPWLYP1M calculation with Gaussian03
The
keywords to run MPWLYP1M/6-31+G(d,p) with Gaussian03
are:
#mpwlyp/6-31+G(d,p)
IOp(3/76=0950000500)
Note: Always run frequency calculations as a separate job when using
MPWLYP1M
in Gaussian03.
dft
XC HFexch
0.05 slater
0.95 mpw91 nonlocal 0.95 lyp
end
MOHLYP
MOHLYP (14)
is a GGA functional for organometallic chemistry,
and it is available in the following programs:
Gaussian03
How
to
perform an MPWLYP1M calculation with Gaussian03
The
keywords to run MPWLYP1M/6-31+G(d,p) with Gaussian03
are:
#OV5LYP/6-31+G(d,p)
IOp(3/77=1292010000)
IOp(3/78=0500005000)
Note: Always run frequency calculations as a separate job when using
MPWLYP1M
in Gaussian03.
M06-L
M06-L(15, 18)
is a meta GGA, and it is available in the following
program:
Gaussian03-MN-GFM
Q-Chem
3.1
ADF
NWChem
Version 5.0
Jaguar
How
to
perform an M06-L calculation with Gaussian03-MN-GFM
The
keywords to run M06-L/6-31+G(d,p)
with Gaussian03-MN-GFM are:
#m06L/6-31+G(d,p)
How
to
perform an M06-L calculation with Q-Chem 3.1
<