Tutorials

You can download manual here

How to perform XMVB calculations

1. Prepare GAMESS-US input file (not necessary for stand-alone XMVB) "file.inp" as following:
$contrl runtyp=energy scftyp=rhf vbtyp=xmvb $end
$basis basnam(1)=hbas,hbas $end
$data
H2
C1
H 1.0 0.0000000000 0.0000000000 -0.0032125574
H 1.0 0.0000000000 0.0000000000 0.7460125574
$end
$hbas
cct
$end
Note that the texts in red are essential.
2. Prepare XMVB input file "file.xmi". Note that the file name of GAMESS-US input and XMVB input should be the same (not necessary for stand-alone XMVB).
3. Do XMVB calculation with command
rungms file NVER 1 >& file.out
where NVER stands for gamess.NVER.x which includes XMVB and 1 is the number of processors used in XMVB calculation. Currently XMVB does not support parallel calculation so number of processors is fixed to 1.

Sample XMVB Calculations :

1. VBSCF for HF molecule GAMESS-US input XMVB input XMVB output
2. BOVB for HF molecule GAMESS-US input XMVB input XMVB output
3. VBCISD for HF molecule GAMESS-US input XMVB input XMVB output
4. VBSCF for O3 molecule GAMESS-US input XMVB input XMVB output
5. VBSCF for transition state of Menshutkin Reaction in vacuum GAMESS-US input XMVB input XMVB output
5. VBPCM for transition state of Menshutkin Reaction in aqueous solution GAMESS-US input XMVB input XMVB output
7. VBSCF for Naphtacene(C18H12) with 1 covalent structure (calculated with stand-alone XMVB) GAMESS-US input XMVB input XMVB output

XMVB Tutorials :

XMVB Tutorials for the 1st XMVB workshop in Paris, 2012
XMVB Tutorials and the booklet for the 2nd XMVB workshop (CB2015) in Xiamen, 2015
XMVB Tutorials and the booklet for the 3rd XMVB workshop (CB2017) in Aachen, 2017
XMVB Tutorials and the booklet for the 4th XMVB workshop (VALBO 2018) in Marseille, 2018