XMVB 3.0 A Right Way To Do Valence Bond Calculations. Zhenhua Chen Xiamen University
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1 XMVB 3.0 A Right Way To Do Valence Bond Calculations Zhenhua Chen Xiamen University
2 XMVB 3.0 Xiamen Valence Bond An Ab Initio Non-orthogonal Valence Bond Program Version 3.0 Lingchun Song, Zhenhua Chen, Fuming Ying, Jinshuai Song, Xun Chen, Peifeng Su, Yirong Mo, Qianer Zhang, Wei Wu* Center for Theoretical Chemistry, State Key laboratory for Physical Chemistry of Solid Surfaces, and Department of Chemistry Xiamen University, Xiamen Fujian 36005, CHINA
3 History pregnancy of the program Algorithms: SGA, PPD etc. 999 Xiamen-99 VBSCF, BOVB, VBCI 003 XMVB Version.0 was released VBPT, DFVB, VBPCM, Parallelization, Modularization, RDM 0 XMVB Version.0 was released RDM, AFCG, icvbpt, CD Int, SN In 07, XMVB Version 3.0 was released 3
4 Abilities VB structure set: Covalent and ionic structures for the active electrons VBCI +CI HAOs Breathing Orbitals BOVB icvbpt +ic VBPT +PT +CASSCF VBSCF +DFT +QMC DFVB VBSCF(CAS) VB-QMC +PCM Add-ons for Condensed Phases: +SM +MM +EFP VBPCM VBSM VB/MM VBEFP All classical VB methods are available! 4
5 What s New in Version 3.0? Integrals can be calculated directly. More basis sets and elements are supported. Cholesky decomposition for ERI is available. Tensor transformation is implemented for RDM-based approach. Seniority number truncated VBSCF method 5
6 Abilities VB structure set: Covalent and ionic structures for the active electrons CD-VBSCF +CD VBCI +CI HAOs Breathing Orbitals BOVB snvb icvbpt +SN +ic VBPT +PT +CASSCF VBSCF +DFT +QMC DFVB VBSCF(CAS) VB-QMC +PCM Add-ons for Condensed Phases: +SM +MM +EFP VBPCM VBSM VB/MM VBEFP All classical VB methods are available! 6
7 Useful documents XMVB manual Online Tutorials 7
8 Distributions of XMVB 3.0 Stand-alone distribution A stand-alone program can be used to do most VB calculations. Module distribution A module embedded in GAMESS-US can be used to accomplish VB calculations in condense phase 8
9 How to Run An XMVB Job? For Stand-alone distribution For jobs use the same integrals.. Compose job.inp. Run preint job.inp 3. Compose job.xmi 4. Run XMVB job.xmi. job.xmi += job.inp. Run XMVB job.xmi To get /-electron integrals xe.int, xe.int do VB calculation to get XMVB output files: job.xmo, job.orb, job.den, job.xdat For jobs have large number of basis functions. 9
10 Part. How to compose input files? 0
11 Main structure of XMI file $BFI $GEO $FRAG $CTRL $STR $ORB Optional Essential $GUS
12 How to write INT File H cc-pvdz 0 H H preint H.inp Job name; basis set Charge; multiplicity Elements and Cartesian coordinates job.xmi += job.inp $GEO $END
13 $ctrl frgtyp=sao orbtyp=hao nstr=3 iscf=5 nao= nae= $frag spz spz $orb $str Example. H molecule $ctrl frgtyp=sao orbtyp=hao nstr=3 iscf=5 nao= nae= $str $frag spz spz $orb Flexible format 3
14 $ctrl frgtyp=sao orbtyp=hao nstr=3 iscf=5 nao= nae= $frag spz spz $orb $str Example. H molecule How to compose an input file? Ø Obtain molecular geometry Ø Divide molecule into fragments Ø Specify orbitals on each fragment Ø Distribute electrons on the orbitals to give structures. H H H H H H 4
15 $ctrl frgtyp=sao orbtyp=hao nstr=3 iscf=5 nao= nae= $frag spz Fragments are a series of basis function sets. frgtyp=atom or frgtyp=sao, fragments are defined with symmetrized atomic orbitals. orbtyp=hao, the hybrid atomic orbitals are used. spz MO Basis functions $orb H S H S H S H S 3 H X Frag orb 3 H X H Y H Y 5 H Z H Z 6 H S H S $str 7 H S H S 8 H X H X Frag orb 9 H Y H Z H Y 0 H Z 5
16 $ctrl frgtyp=sao orbtyp=hao nstr=3 iscf=5 nao= nae= Fragments are a series of basis function sets. frgtyp=sao, fragments are defined with symmetrized atomic orbitals. $frag $frag: description for fragments Line : the number of atoms in each fragment. spz Line specifies which atoms and their basis functions: spz atom, and the s and pz types basis functions. Line 3 : the basis functions of s and pz types in atom. $orb $orb: description for VB orbitals Line : the number of fragments in each orbital. Line specifies orbital is localized on which fragments: fragment. $str Line 3 denotes orbital is localized on fragment. 6
17 $ctrl frgtyp=sao orbtyp=hao nstr=3 iscf=5 nao= nae= $frag spz spz $orb $str H Fragments are a series of basis function sets. frgtyp=sao, fragments are defined with symmetrized atomic orbitals. $frag: description for fragments Line : the number of atoms in each fragment. Line : the basis functions of s and pz types in atom. Line 3 : the basis functions of s and pz types in atom. $orb: description for VB orbitals Line : the number of fragments in each orbital. Line : orbital is localized on fragment. Line 3: orbital is localized on fragment. covalent ionic ionic H H H H H nstr =3, the number of structures In $str, a typical structure is written as: i i j j k k m n i j k: doubly occupied inactive orbitals. m n: variable occupied active orbitals.
18 Orbital optimization algorithms for VBSCF and BOVB: iscf options. $ctrl frgtyp=sao orbtyp=hao nstr=3 iscf=5 nao= nae= $frag spz spz $orb $str When iscf=5, the two keywords are necessary. nao: number of active orbitals nae: number of active electrons iscf Gradient Performance Numerical Slow Analytical Fast, but some time not stable 3 Numerical Slow 4 Numerical Very slow 5 Analytical Very Fast, but not for BOVB 6 Full Hessian Slow, quadratically converged
19 Summary () Ø $GEO Obtain molecular geometry Ø $FRA Divide molecule into fragments Ø $ORB Specify orbitals on each fragment Ø $STR Distribute electrons on the orbitals to give structures Ø $CTRL Assign an algorithm (i.e. iscf=5) to do the orbital optimization in valence bond calculation. Run the job by: XMVB job.xmi 9
20 Summary () Ø $GEO Obtain molecular geometry Ø $FRA Divide molecule into fragments Ø $ORB Specify orbitals on each fragment Ø $STR Distribute electrons on the orbitals to give structures Ø $CTRL Assign an algorithm (i.e. iscf=5) to do the orbital optimization in valence bond calculation. Run the job by: XMVB job.xmi Make modifications until XMVB terminates graciously. 0
21 Example. HF molecule hf.inp HF 6-3G 0 H F
22 HF molecule, 3 structures $ctrl frgtyp=atom orbtyp=hao str=full iscf=5 nae= nao= iprint=3 guess=mo $orb $str? hf.xmi orbtyp=hao Line gives numbers of fragments for six orbitals. The first 5 orbitals are localized on the second fragment of F atom. The last orbital is localized on the first fragment of H atom. frgtyp=atom The fragments of system are defined with atoms. By Default, each atom forms one fragment. basis function H S H S 3 F S 4 F S 5 F X 6 F Y 7 F Z 8 F S 9 F X 0 F Y F Z Frag Frag BO(H) s (F) px(f) py(f) s(f) BO(F)
23 HF molecule, 3 structures $ctrl frgtyp=atom orbtyp=hao str=full iscf=5 nae= nao= iprint=3 guess=mo $orb $str? hf.xmi orbtyp=hao Line gives numbers of fragments for six orbitals. The first 5 orbitals are localized on the second fragment of F atom. The last orbital is localized on the first fragment of H atom. If keyword str is used, XMVB will automatically generate structures. str = full => all VB structures cov => only covalent ion => only ionic structures $STR section can be absent. frgtyp=atom The fragments of system are defined with atoms. By Default, each atom forms one fragment. basis function H S H S 3 F S 4 F S 5 F X 6 F Y 7 F Z 8 F S 9 F X 0 F Y F Z Frag Frag BO(H) s (F) px(f) py(f) s(f) BO(F) 3
24 HF molecule, 3 structures $ctrl frgtyp=atom orbtyp=hao str=full iscf=5 nae= nao= iprint=3 guess=mo $orb $gus hf.xmi Iprint=3, full print-out message. guess=mo: Molecular Orbitals will be used as the initial guess for VB orbitals. VB orb MO s orbital of F atom s orbital of F atom 3 px pair of F atom 4 4 py pair of F atom 5 5 H-F bonding orbital on F atom 3 6 H-F bonding orbital on H atom 3 XMVB hf.xmi A A A A A H S H S F S F S F X F Y F Z F S F X F Y F Z
25 HF molecule, 3 structures $ctrl orbtyp=hao frgtyp=atom str=full bovb iscf= guess=read nae= nao= iprint=3 $orb Example b. L-BOVB calculation for HF For BOVB calculations, iscf= is most efficient; iscf = 4, 5, 6 are not available. Using VBSCF orbitals as guess orbitals for BOVB calculation by: cp hf.orb hf-bovb.gus XMVB hf-bovb.xmi 5
26 Summary (). Generate structures by str.. Set the fragment by FrgTyp=atom. 3. Set orbital guess by guess=mo and edit $gus. 4. Use VBSCF orbital as guess for BOVB calculation, and set guess=read. 6
27 ben.inp Example 3, benzene molecule C6H6 6-3G* 0 C C C C C C H H H H H H
28 The benzene molecule locates on the XY plane. Only the π bonds are explored in VB manner. The σ electrons/orbitals can be treated in MO way. Only one fragment is assigned for σ-part. For π -part, pz-type basis functions on each atom forms one fragment. Frag 3 Frag 4 Frag Frag 5 Frag 7 Frag 6 Frag 8
29 ben.xmi (part) benzene $ctrl frgtyp=sao orbtyp=hao str=full iscf=5 nao=6 nae=6 iprint=3 guess=auto $frag *6 spxydxxyyzzxy - pzdxzyz pzdxzyz E pzdxzyz 3 pzdxzyz 4 pzdxzyz 5 pzdxzyz 6 nao=6, the 6 π-orbitals are selected as active orbitals. nae=6, the number of active VB electrons str = full => generate all VB structures cov => only covalence Ion => only ionic structures frgtyp=sao, fragments are defined with symmetrized atomic orbitals. All σ-type basis function of all atoms (-) form the first fragment. Here, pxy is a short hand notation of px and py; and dxxyyzzxy means Dxx, Dyy, Dzz, Dxy. pz-type basis functions (pz, dxz, dyz) on each atom forms one fragment. 9
30 $orb *8 * E ben.xmi (part) There are 4 VB orbitals, the first 8 orbitals are localized on frag ; the remain 6 orbitals are localized on frag to frag 7 respectively. 30
31 Part 3. How to get information from output files? 3
32 Information of XMO file Input message SCF iterative procedure (final energy) Basic Input, Integrals, Guess etc Iteration ** E = **.** DE = ** VBSCF converged in ** iterations Total Energy: ** S ij and H ij Matrices Information of VB wavefunction Coefficients and Weights of structures Optimized orbitals Properties Bond order, atomic charge, dipole moments Optional Default 3
33 hf.xmo Total Energy: First Excited: The Last Change in Energy: Number of Iteration: 3 SCF procedures (final energy) ****** MATRIX OF OVERLAP ****** ****** MATRIX OF HAMILTONIAN ****** S ij and H ij matrices ****** WEIGHTS OF STRUCTURES ****** ****** : ****** : ****** :4 6 6 Weights of VB structures 33
34 Optimized orbitals ****** POPULATION AND CHARGE ****** ATOM MULL.POP. CHARGE LOW.POP. CHARGE H F ****** BOND ORDER ****** XMVB atomic population analysis ATOM ATOM DIST BOND ORDER H F
35 Availability of XMVB package To performs ab initio valence bond calculations XMVB version 3.0 is free. Send signed license agreement to: Professor Wei Wu Department of Chemistry Xiamen University, Xiamen, Fujian P. R. China Tel: Fax:
36 Thank you for your attentions!
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