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BDF-G: Gaussian function based BDF (Beijing Density Functional) program package

Version history

The Gaussian function based BDF program started in 2009 based on several contributions from previous group members.

Compared with other quantum chemistry programs, it mainly focuses on relativistic effects and excited-state properties of large molecules.

Currently, it is not open to everyone, since we are still trying to make it easier to use.

However, if you are interested in using it for the above problems, please contact the authors for collaboration:

List of features

Current features

Package developed by other groups that are interfaced or integrated into BDF

Under development

Future development

Recent major changes

2019.11.28: By Bingbing Suo: BDF easy input

An important progress for users. BDF now supports a simplified input style. see bdfeasyinput

Known problems

KnownProblems

Quick start

To get a quick start, please refer to the examples in bdf-pkg/tests/input/.

Programs

The following programs are listed in bdf-pkg/database/program.dat. If there is any problem or question, please contact the corresponding authors.

Program

Brief introduction

Main authors

compass

几何结构

Bingbing Suo

xuanyuan

积分计算

Bingbing Suo

scf

SCF (KS and HF)

Bingbing Suo, Zhendong Li

traint

积分变换

Bingbing Suo

tddft

TD-DFT

Zhendong Li, Bingbing Suo

resp

DFT-response theory

Zhendong Li

mp2

MP2

Bingbing Suo

localmo

localization

bdfopt

Geometry optimization

Bingbing Suo, Zhendong Li

nmr

NMR

Minghong Yuan

mcscf

MCSCF

Bingbing Suo, Yibo Lei

grad

Analytic Gradients - RHF and MCSCF

Bingbing Suo, Yibo Lei

numgrad

Numerical Gradients - RHF, MCSCF, Xi'an-CI methods

Yibo Lei

expandmo

AVAS method and expand MO coefficients from a small basis set to a large basis set

Bingbing Suo, Yibo Lei

atom

Atom calculations

Zhendong Li

drt

DRT

Yibo Lei, Yubin Wang, Bingbing Suo, Zhenyi Wen

mrci

MRCI

Yibo Lei, Yubin Wang, Bingbing Suo, Zhenyi Wen

xianci

MRCI from uncontracted to fully internally contracted MRCI, Various MRPT2 methods

Yibo Lei, Yubin Wang, Bingbing Suo, Zhenyi Wen

dhf

Dirac-HF

Zhendong Li

relscf

REL-SCF

Bingbing Suo

fci

FCI without symmetry

Zhendong Li

ccsdso

CCSDSO

Fan Wang

eomipso

EOM-IP-SO

Fan Wang

eomeaso

EOM-EA-SO

Fan Wang

eomeeso

EOM-EE-SO

Fan Wang

libmath_test

test for math libraries

Zhendong Li

genfrag

Fragments

Bingbing Suo

mcmp2

Monte-Carlo MP2 (unfinished)

Zhendong Li

vgmfci

VGMFCI

Bingbing Suo, Patrick Cassam-Chenaï

mccepa

MC-CEPA

x2c

useful Remove latter

traintmc

AO-MO Integral transformation for undmcscf

Bingbing Suo

undmcscf

MCSCF from undmol

Bingbing Suo

rhfscf

???

mrso

Spin-orbital coupling based on GUGA, in developing

Bingbing Suo

trnx

???

guess

Initial guess orbital

Remove latter

properties

???

reorderorb

Reorder orbital for undmcscf

Bingbing Suo

socint

Spin-orbital coupling integral ??

contsi

Constraint state interaction CI, in developing

strmcrcfgs

String-CI (Hoffmann)

interfaced

strci

String CI

norbord

Interface for undmcscf

noxci

non-orthogonal MRCID(with double excitation contracted )

Chao Huang

nrcc

non-relativistic restricted CCD/CCSD/EOM-CCSD

Chao Huang

corr2

(SR)MP2,Epstein-Nesbet PT2,IEPA, etc double excitation correlation (Energy& Coefficient)

Chao Huang

Source

In general, there are two kinds of folder in bdf-pkg/source. One type of folders with suffix "_util" (such as scf_util) corresponds to folders that do not contain a main program. They contain library routines shared or used by different programs. The other type of folders (such as scf) corresponds to folders which contain a main.F90 program. Source codes in these folder are compiled and linked to an executable files with the name "foldername.x" and are saved in directory bdf-pkg/bin.

Folders in bdf-pkg/source:

Folder

Description

atom

atom_mod

atom_util

bdf_cvwint2e

bdf_opencl_util

System util of OpenCL support in BDF

bdf_rel1e

bdf_rel1e_NRpart

bdf_rel2e

bdf_relbas

bdf_relmod

bdf_relshl

bdf_x2c

c_util

cbmrpt2

ccsdso

ccsdso_util

cdri_util

ci_util

cl_dft_kernel

OpenCL kernels for DFT, C99 language

class

compass

contsi

corr2

detci

dft

Share library of DFT, should be changed to dft_util

dhf

dpdmrpt2

drt

ecpint_util

eomeaso

eomeaso_util

eomeeso

eomeeso_util

eomipso

eomipso_util

erd

Remove later

erd_ACESIII

Remove later

eri_util

Library for ERI and gradients calculation

exact2c_util

extra_lib

f77_cg

f77_dftd3

f77_util

f77_xc

XC functional Fortran 77 code

fci

flmo_util

fmm_util

Faster multipole library - in developing

geom_opt

grad_util

Share library for gradients

group_util

Share library for point group untility

icci_new_918

icoord_mod

include

Fortran and C head files

int1e_util

Library of 1e integrals

int_util

Library of 2e integrals

lagrangian

libecctrip

libmath_f77

libmath_mod

libmath_test

libmath_util

libmathc_util

libr

librcc

libundmol

list

localmo

mathlib

mccepa

mccepa_util

mcci

mcgugaci_util

mcmodule

mcmp2

mcrcfgs

mcscf

mcscf_util

mctpdmcfg

mctrans

module

mp2

mrci

mrso

nmr

nmr_mod

norbord

noxci

noxci_util

opdmcfg

orbhess

orbord

orbxcsfcfg

para_util

Library for parallel calculation.

pmrci

postscf

properties

relint1e_util

relint2e_util

relscf

reorderorb

resp

driver of response

resp_f77

resp_mod

resp_util

respc_util

scf

SCF program

scf_util

Library of SCF

socint

soint_util

strci

strmcrcfgs

sys_util

System libraries such as IO, system initialization

tddft

TDDFT

tddft_props

tddft_util

Share library of TDDFT

tddftc

tidyorb

tools

tpdmcfg

traint

traint_util

traintmc

undmcscf

undmol_drv

undmol_util

Introduction (last edited 2021-06-01 14:29:06 by wangzikuan)