Output
Main XMVB output file (.xmo)
The output of XMVB is stored in a file with extesion “xmo”. The following is an example for stand-alone XMVB:
*************************************************************
M M MM MM M M MMMM MMMM M
M M M M M M M M M M M
M M M M M M MMMM MMM MMMM M
M M M M M M M M M M
M M M M M MMMM MMMM M M
*************************************************************
Released on Jun 14, 2015
Cite this work as:
(a) Z. Chen, F. Ying, X. Chen, J. Song, P. Su, L. Song, Y.
Mo, Q. Zhang and W. Wu, Int. J. Quantum. Chem., 2015, 115,
737 (b) L. Song, Y. Mo, Q. Zhang, W. Wu, J. Comput. Chem.
2005, 26, 514.
Job started at Mon Jun 8 14:36:17 2015
Work Directory at /home/fmying/VB_Workshop/Tutorial/lesson1/ex1 PID = 18199
---------------Input File---------------
H2 VBSCF FRAG BY ATOM
$ctrl
str=full nao=2 nae=2 # generate all VB structures with 2 active orbitals and 2 active electrons
orbtyp=hao frgtyp=atom # Construct VB orbitals with HAOs, fragmented by atom
iscf=5 # VBSCF algorithm with reduced density matrix
iprint=3 # Full print level
itmax=2000 # Maxinum number of iterations is set to 2000.
$end
$frag
1 1 # 2 fragments, each contains 1 atom
1 # First fragment, containing atom 1
2 # Second fragment, containing atom 2
$end
$orb
1 1 # 2 orbitals, each contains 1 fragment
1 # Orbital 1, containing fragment 1
2 # Orbital 2, containing fragment 2
$end
---------------End of Input--------------
Number of 0th ion structures is: 1 from 1 to 1
Number of 0th ion determinants is: 2 from 1 to 2
Number of 1th ion structures is: 2 from 2 to 3
Number of 1th ion determinants is: 2 from 3 to 4
Total number of structures is: 3
Total number of determinants is: 4
READING INTEGRALS...
Reading 2-e Integrals...
Done
OPTIMIZATION METHOD: LBFGS WITH ANALYTICAL ORBITAL GRAD IENT
Number of Structures: 3
The following structures are used in calculation:
1 ***** 1 2
2 ***** 1 1
3 ***** 2 2
Nuclear Repulsion Energy: 0.715104
Diagonalize Fock Matrix...
--------------Initial Guess--------------
5 5
0.5388052224 1 0.5354436033 2 0.0000000000 3 0.0000000000 4
0.1668081998 5
0.5388052224 6 0.5354436033 7 0.0000000000 8 0.0000000000 9
-0.1668081998 10
--------------End of Guess--------------
VBDET is applied
10 Coefficients 10 Independent
ITER ENERGY DE GNORM
1 -1.0806051993 -1.0806051993 0.3355377748
2 -1.0995681133 -0.0189629140 0.2387997424
3 -1.1308761698 -0.0313080566 0.1539314497
4 -1.1420399230 -0.0111637531 0.1093622053
5 -1.1465763955 -0.0045364726 0.0120926244
6 -1.1466054202 -0.0000290247 0.0001989203
VBSCF converged in 6 iterations
Total Energy: -1.14660543
First Excited: -0.256277
The Last Change in Energy: -0.000000
Number of Iteration: 6
****** MATRIX OF OVERLAP ******
1 2 3
1 1.000000 0.820727 0.820727
2 0.820727 1.000000 0.507832
3 0.820727 0.507832 1.000000
****** MATRIX OF HAMILTONIAN ******
1 2 3
1 -1.857032 -1.547823 -1.547823
2 -1.547823 -1.558228 -1.080145
3 -1.547823 -1.080145 -1.558228
****** COEFFICIENTS OF STRUCTURES ******
1 0.83675 ****** 1 2
2 0.09850 ****** 1 1
3 0.09850 ****** 2 2
****** COEFFICIENTS OF DETERMINANTS ******
a
b
1 0.48184 ****** 2
1
2 0.48184 ****** 1
2
3 0.09850 ****** 1
1
4 0.09850 ****** 2
2
****** WEIGHTS OF STRUCTURES ******
1 0.83545 ****** 1 2
2 0.08228 ****** 1 1
3 0.08228 ****** 2 2
Lowdin Weights
1 0.53757 ****** 1 2
2 0.23121 ****** 1 1
3 0.23121 ****** 2 2
Inverse Weights
1 0.94072 ****** 1 2
2 0.02964 ****** 1 1
3 0.02964 ****** 2 2
****** OPTIMIZED ORBITALS ******
1 2
1 0.763386 0.000000
2 0.307544 0.000000
3 0.000000 0.000000
4 0.000000 0.000000
5 0.032894 0.000000
6 0.000000 0.763386
7 0.000000 0.307544
8 0.000000 0.000000
9 0.000000 0.000000
10 0.000000 -0.032894
****** ORBITALS IN PRIMITIVE BASIS FUNCTIONS ******
1 2
1 S 0.763386 0.000000
2 S 0.307544 0.000000
3 X 0.000000 0.000000
4 Y 0.000000 0.000000
5 Z 0.032894 0.000000
6 S 0.000000 0.763386
7 S 0.000000 0.307544
8 X 0.000000 0.000000
9 Y 0.000000 0.000000
10 Z 0.000000 -0.032894
****** ORBITAL OVERLAP ******
1 2
1 1.000000 0.712623
2 0.712623 1.000000
****** DENSITY MATRIX ******
1 2 3 4 5
1 S 0.360753
2 S 0.145336 0.058551
3 X 0.000000 0.000000 0.000000
4 Y 0.000000 0.000000 0.000000 0.000000
5 Z 0.015545 0.006262 0.000000 0.000000 0.000670
6 S 0.311533 0.125507 0.000000 0.000000 0.013424
7 S 0.125507 0.050563 0.000000 0.000000 0.005408
8 X 0.000000 0.000000 0.000000 0.000000 0.000000
9 Y 0.000000 0.000000 0.000000 0.000000 0.000000
10 Z -0.013424 -0.005408 0.000000 0.000000 -0.000578
6 7 8 9 10
6 S 0.360753
7 S 0.145336 0.058551
8 X 0.000000 0.000000 0.000000
9 Y 0.000000 0.000000 0.000000 0.000000
10 Z -0.015545 -0.006262 0.000000 0.000000 0.000670
ISCF = 5 currently does not support VB orbital densities
===============================================
XMVB ATOMIC POPULATION ANALYSIS
===============================================
****** POPULATION AND CHARGE ******
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 1.000000 0.000000 1.000000 0.000000
2 H 1.000000 -0.000000 1.000000 -0.000000
****** ATOMIC SPIN POPULATION ******
ATOM MULL.POP. LOW.POP.
1 H 0.000000 0.000000
2 H 0.000000 0.000000
****** BOND ORDER ******
ATOM 1 ATOM 2 DIST BOND ORDER
1 H 2 H 0.740 0.952
****** VALENCE ANALYSIS ******
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 1.000 0.952 0.048
2 H 1.000 0.952 0.048
****** DIPOLE MOMENT ANALYSIS ******
DX DY DZ TOTAL
0.000000 0.000000 -0.000000 0.000000
****** ENERGY DECOMPOSITION ANALYSIS ******
TOTAL VB ENERGY : -1.146605431571
NUCLEAR REP. ENERGY : 0.715104335541
KINETIC ENERGY : 1.134053760016
POTENTIAL ENERGY : -2.280659191588
VARIAL THEOREM VALUE: 2.011067968731
Cpu for the Job: 0.38 (sec)
Job Finished at Mon Jun 8 14:36:17 2015
File with optimized VB orbitals (.orb) and orbital guess (.gus)
A file with extension “orb” is an output file of XMVB, which stores the optimized VB orbitals. The format is as follows:
max(1), max(2), . . . , max(val3)
# comment for orbital 1
cvic(1,1), nvic(1,1), cvic(1,1), nvic(2,1), . . . , cvic(max(1),1), nvic(max(1),1)
# comment for orbital 2
cvic(1,2), nvic(1,2), cvic(2,2), nvic(2,2), . . . , cvic(max(2),2), nvic(max(2),2)
. . .
# comment for orbital n
cvic(1,val3), nvic(1,val3), cvic(2,val3), nvic(2, val3), . . . , cvic(max(val3), val3), nvic(max(val3), val3)
where max(i) stands for the number of basis functions in \(i^\textrm{th}\) VB orbital, nvic(j,i) is the \(j^\textrm{th}\) basis function in \(i^\textrm{th}\) VB orbital and cvic(j,i) is the coefficient of nvic(j,i). The lines starting with “#” are treated as comments.
For VBSCF and BOVB calculations, a file of orbital guess may be provided. For VBCI calculations, the guess from a previous VBSCF calculation is required with the extension “gus”. The format of orbital guess file is exactly the same as ORB file. Initial guess files with or without comments are both supported by XMVB.
Note
The initial guess from previous computation with GUESS=READ or GUESS=RDCI now is recommended to be provided in Initial guess description ($GUS) section rather than in an external file to make the computation simpler. The support for GUS file remains mainly for the compatibility.
File with additional information (.xdat)
The file with extension “xdat” is an output file of XMVB. It keeps some other information such as the orbitals in original basis form. Using utility overview:viewing vb orbitals: moldendat can read this file and put the VB orbitals to Gaussian and GAMESS output files and Gaussian fchk files.
One-electron density file (.den)
If keyword DEN of Global control ($CTRL) section, hybrid VB methods (DFVB, VBEFP, VBPCM and VBEFPPCM), or printing level larger than 1 are specified, one-electron density is saved to a file with “den” extension.
File with basis functions information (.info)
This file stores the information of basis functions for the current system, including number of atoms, number of primitive basis functions, basis functions for each atom, and the type of each basis function. This file is essential for stand-alone distribution to carry out FRGTYP=ATOM or FRGTYP=SAO and population analysis.
File with coefficients for the structures/determinants (.coeff)
This file will be obtained after a required TBVBSCF calculation. The coefficients for the structures/determinants are stored in the file and it may be used for later TBVBSCF to accelerate solving secular equation which is proceeded by Davidson Diagnolazation. If the number of structures is larger than the number stored in “coef”, they will be treated as coefficients of the first N structures and the rest will be set to zero.