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SCF

HF/DFT.

General keywords

RHF/UHF/ROHF

Example:

$scf
RHF
$end

RKS/UKS/ROKS

Occupy

Alpha

Beta

Charge

Spin

Atomorb

Guess

Mixorb

$scf
RHF
guess
read
mixorb
1
1,3,10,11,45
$end

$scf
UHF
guess
read
mixorb
1
2,5,7,8,90
$end

DFT functional keywords

DFT

$scf
RKS
DFT
 B3LYP
$end

Below is a list of functionals supported by the SCF module, together with whether they are supported by other modules, and whether they are supported by the DFT-D3 dispersion correction:

Functional

SCF/Elecoup

TDDFT/NMR

Resp (excluding gradients & NACMEs)

Resp (gradients & NACMEs)

DFT-D3

LDA functionals

LSDA

×

SVWN5

×

SAOP

×

×

×

GGA functionals

BP86

BLYP

PBE

PW91

×

×

×

OLYP

×

KT2

×

×

×

Hybrid GGA functionals

B3LYP [a]

GB3LYP [b]

BHHLYP

B3PW91

×

×

PBE0

HFLYP

×

VBLYP

×

×

×

SF5050

×

×

×

Range-separated hybrid GGA functionals

CAM-B3LYP [c]

√ [f]

×

LC-BLYP [c]

√ [f]

×

×

wB97 [d]

√ [f]

×

×

×

wB97X [e]

√ [f]

×

×

×

wB97X-D [e]

√ [f]

×

×

Meta-GGA and hybrid meta-GGA functionals

M06L

√ [f]

×

√ [g]

×

M062X

√ [f]

×

√ [g]

×

M11L

√ [f]

×

√ [g]

×

MN12L

√ [f]

×

√ [g]

×

MN15L

√ [f]

×

√ [g]

×

TPSS

√ [f]

×

√ [g]

×

TPSSh

√ [f]

×

√ [g]

×

SCAN

√ [f]

×

√ [g]

×

r2SCAN

√ [f]

×

√ [g]

×

SCAN0

√ [f]

×

√ [g]

×

PW6B95

√ [f]

×

√ [g]

×

Double hybrid functionals

B2PLYP [h]

√ [i]

×

×

×

[a] The B3LYP functional used in Turbomole, ORCA, etc., where the LDA correlation is VWN5.
[b] The B3LYP functional used in Gaussian, etc., where the LDA correlation is VWN3.
[c] Must specify rs 0.33 in $xuanyuan.
[d] Must specify rs 0.40 in $xuanyuan.
[e] Must specify rs 0.30 in $xuanyuan.
[f] TDDFT only.
[g] Ground-state gradients only.
[h] Must add a $mp2 block after the $scf block to calculate the MP2 contribution to B2PLYP.
[i] Elecoup nominally supported, but the contribution of perturbative doubles is not included, i.e. the elecoup results are approximate.

Alternatively, the user may specify the exchange and correlation functionals separately, for example

$scf
RKS
DFT
 B88 VWN5
$end

specifies the functional BVWN5. The supported exchange and correlation functionals are:

Exchange functionals: LDA, B3, PW91, B88, LC-B88, FT97, PBE
Correlation functionals: VWN, VWN5, PW91, PW92, P86, PBE, FT97, LYP, PZ81

FACEX

$scf
...
DFT
 PBE
facex
 0.375
$end

FACCO

$scf
...
dft
 B2PLYP
facex
 0.75
facco # One minus DFT correlation factor
 0.47
$end

$mp2
fss
 0.60
fos
 0.46
$end

RS

D3

DFT grid keywords

NPTRAD

NPTANG

COSXNGRID

Numbers of radius and angular grids of each atomic type in COSX calculation. Example: CH2 molecule 20 194 # Grid for C 20 194 # Grid for H

Grid

Gridtype

Partitiontype

Numinttype

NoSymGrid

DirectGrid

NoDirectGrid

NoGridSwitch

ThreshRho

ThreshBSS

MPEC

Coulpotlmax

Coulpottol

MPEC+COSX

SCF convergence

MAXITER

The maximum Number of SCF iteration. Default: 100.

NODIIS

Logical control parameter. Disable DIIS.

XIISID

Set DIIS algorithm. XIISID=0, DIIS; XIISID=1, LCIIS.
Default: XIISID=0.

MaxDiis

THRENE

THRDEN

ThreshConv

$SCF
threshconv
1.d-6 1.d-4
$END

THRDIIS

DIISmode

DIISmode:
0: diisdim goes from 0 to maxdiis, then cycles to 0. And reset to 0 when diis fails.
1: diisdim goes from 0 to maxdiis, keeps maxdiis. And throw the oldest vector (reduce diisdim) when diis fails.
Default: 0.

Vshift

Damp

SMH

NoSMH

Icheck

IAUFBAU

Control parameter of electron occupation protocol in each SCF iteration. IAUFBAU = 1, electron occupation obeys Aufbau principle(default); IAUFBAU = 2, electrons complies with specific occupation pattern based on maximum occupation method(mom); IAUFBAU = 3, electrons complies with specific occupation pattern based on maximum occupation method(mom). Update MO coefficients and reorder occupied orbitals in each iteration. WARNING if IAUFBAU=2 or 3 without initial guess=read (this means initial guess is bad), the result is unpredictable.

Smeartemp

Temperature (in Kelvin) used in Fermi smearing. A realistic temperature (e.g. 300 K) allows one to probe the finite-temperature effects of the electronic structure, while much higher temperatures (5000 K for pure functionals, 10000 K for hybrid functionals, or 20000 K for HF) may be useful for stabilizing SCF convergence. Note that the final energy includes the electronic entropy contribution, which is printed in the "Final scf result" section under the name "-TS_ele". Subtracting this contribution from the final energy (E_tot) gives the electronic energy. Note: Smeartemp must not be used together with vshift and/or SMH, nor can it be used in bottom-up FLMO calculations or other calculations where the keyword sylv is set to a non-zero value.

Fock diagonalization

sylv

Block-diagonalize the Fock matrix by solving the Sylvester equation (recommended when the Fock diagonalization time takes a significant fraction of the total computational time, and the basis set is small, e.g. minimal or double zeta). This automatically sets Blkiop=3.

iviop

Diagonalize the Fock matrix using the iVI method (recommended when the Fock diagonalization time takes a significant fraction of the total computational time, AND the basis set is large, e.g. at least triple zeta). 1:CHC rotation with Fock screen, automatic switch betwwen iVI and Dsyev. 2:iVI for GEP (generalized eigenvalue problem) diagonalization. 3:iVI for EP (eigenvalue problem) with Cholesky decomposition of S.

Blkiop

7 and 8 for iVI diagonalization otherwise specific pFLMO diagonalization: 1: SAI, 2: DDS, 3: DNR, 4: DGN, 5: FNR, 6: FGN 8: CHC rotation with Fock screen, full diagonalization 7: iVI diagonalization, specific by iviop. Recommended value of Blkiop: 3

Print and output SCF orbital

print

iprtmo

Noscforb

Pyscforb

Molden

Relativistic properties

RelED (effective contact density)

RelEFG (electric field gradient)

An example,

$xuanyuan
scalar
heff
 23
nuclear
  1
$end

$scf
 rhf
 reled
   10
 relefg
   10
$end

Expert keywords

IfNoDeltaP

IfDeltaP

Optscreen

Nok2Prim

FixDif

$fac=1-\frac{D^{n+1}-D^n}{D^{n+1}*D^{n+1}}$

$F^{n+1}=F^n+fac*\delta F$

Jengin

Cutlmotail

CHECKLIN

Check if the basis sets is linear dependent. If diffuse basis set is used, SCF do not converge or ridiculous energy observed, it is better to check linear dependent of the basis set.

$SCF
checklin
$END

TOLLIN

Tolerance of basis set linear dependent. Default value 1.d-7.

$SCF
tollin
1.d-5
$END

ifPair

used to excite electrons (MOM)with following keywords:
hpalpha,hpbeta
then with number of partical-hole pairs N
then with 2N lines specificate partical-hole pairs. (0 is do nothing, indexes start from 1)
eg. the molecular is has 4 irreducible representation, we want to excite electrons from orb 5,6 to 8,9 in rep 1 and 3 to 4 in rep 3 (alpha) & 7 to 8 in rep 1(beta):

ifpair
hpalpha
2
5 0 3 0
8 0 4 0
6 0 0 0
9 0 0 0
hpbeta
1
7 0 0 0
8 0 0 0

this should be combined with iaufbau=2 or 3.
WARNING: this function will not check whether partical orbital is filled or whether hole orbiltal is not filled.

pinalpha , pinbeta

specificate fix orbitals
first line specificates the number of fix orbitals
then with N lines specificate fix orbitals. (0 is do nothing, indexes start from 1)
(somewhat likes hpalpha/hpbeta input)
these keywords leads to SCF_solver from solve FC=SCE to $\tilde{F}U=UE,\tilde{F}=C^\dagger FC$

RSOMEGA

Set parameter omega in RS Hybrid functional as CAM-B3lyp, LC-Blyp, etc. Only used in debugging.

RSALPHABETA

Set alpha, beta parameters in RS Hybrid functionals. Only used in debugging.

Depend Files

Filename

Description

Format

Examples

How to perform a direct DFT calculation with B3LYP functional?

$COMPASS
Title
 Cocaine Molecule test run, CC-PVDZ
Basis
  CC-PVDZ
Geometry
  XYZ               # The molecule geometry will be read from file $BDFTASK.xyz
End Geometry
Skeleton          # This keyword must be used.
$End

$xuanyuan
Direct              # Direct SCF.
Schwarz          # Schwarz prescreening.
$end

$scf
RKS
DFT functional
 B3LYP
Molden     # This keyword is used to output SCF orbital to molden format file.
$end

How to read molecular orbital as initial guess orbital or restart SCF calculation?

Suppose you have performed a calculation and generated aSCF orbital file in your work directory as test.scforb. Usually, this file atomically generated by SCF module. This file also can be used to restart SCF calculation via read it as initial guess orbital.

$COMPASS
Title
 Cocaine Molecule test run, CC-PVDZ
Basis
  CC-PVDZ
Geometry
  XYZ    # The molecule geometry will be read from file $BDFTASK.xyz.
End Geometry
Skeleton          # This keyword must be used.
$End

$xuanyuan
Direct              # Direct SCF.
Schwarz          # Schwarz prescreening.
$end

# Copy orbital file test.scforb as inporb in BDF_TMPDIR
% cp $BDF_WORKDIR/test.scforb $BDF_TMPDIR/inporb

$scf
RKS
DFT functional
 B3LYP
Guess       # Read orbital as  initial guess orbital
 Read
Molden     # This keyword is used to output SCF orbital to molden format file.
$end

How to accelarate SCF and TDDFT calculation with Multipole Expansion of Coulomb Potential (COULPOT) and Chain-Of-Sphere eXact exchange (COSX)?

In HF/DFT calculation, the J and K matrices could be calculated with the different algorithms. One can calculate J and K operators with four-index electron repulsion (denote as J-ERI and K-ERI). One can also calculate J operator by using multipole-expansion to calculate coulomb potential (J-Coulpot). Coulpot is much faster than J-ERI. For K matrix, one can also use Chain-of-Spheres for exchange (K-COSX) scheme introduced by Frank Neese. Therefore, there are possible four combination to calculate J+K operatros in BDF. Here is example input.

###
# Molecule: Trypophane
#  DFT/B3lyp, Direct SCF/ERI, Direct SCF/Coulpot+COSX,
###
$COMPASS
Title
 Trypophane Molecule test. Different SCF algoritm
Basis
 def2-svp
Geometry
C    -5.180310    1.350093   -0.761602
N    -4.541127    1.810914    1.512755
C    -4.214871    1.026972    0.352222
C    -4.314616   -0.453360    0.696018
C    -2.985178   -1.107032    0.480801
C    -2.691578   -2.435732    0.687001
N    -1.371378   -2.626032    0.374901
C    -0.802178   -1.440032   -0.031299
C     0.506322   -1.158132   -0.441399
C     0.800622    0.160368   -0.802499
C    -0.175278    1.153768   -0.754599
C    -1.479078    0.854668   -0.341999
C    -1.799378   -0.466032    0.026601
O    -6.055556    2.163783   -0.585200
O    -5.066908    0.735342   -1.944592
H    -3.986324    1.717755    2.363587
H    -5.327349    2.460137    1.485110
H    -3.177889    1.263584    0.024424
H    -4.615011   -0.566763    1.761696
H    -5.075156   -0.935542    0.041917
H    -3.392007   -3.207186    1.039501
H    -0.866143   -3.544417    0.436596
H     1.274481   -1.944628   -0.478218
H     1.818909    0.417434   -1.129621
H     0.081435    2.183514   -1.043948
H    -2.245318    1.643076   -0.306108
H    -5.688781    0.943476   -2.662045
End geometry
Check
skeleton
$END

$XUANYUAN
direct
schwarz
$END

#This is a DFT calculation with J-ERI + K-ERI
%echo "CHECKDATA: RKS with ZY-NI and ERI"
$SCF
RKS
dft functional
 b3lyp
$END

#This is a DFT calcualtion with J-Coulpot + K-ERI
%echo "CHECKDATA: RKS with ZY-NI, Coulomb potential+COSX"
$SCF
RKS
dft functional
 b3lyp
COULPOT
$END

#This is a DFT calcualtion with J-ERI + K-COSX
%echo "CHECKDATA: RKS with ZY-NI, Coulomb potential+COSX"
$SCF
RKS
dft functional
 b3lyp
COSX
$END

#This is a DFT calcualtion with J-Coulpot + K-COSX
%echo "CHECKDATA: RKS with ZY-NI, Coulomb potential+COSX"
$SCF
RKS
dft functional
 b3lyp
COULPOT+COSX
$END