Vconstr is a bundle of programs with primarily developed at the Section of Theoretical Chemistry at VU Amsterdam for reconstructing the exact Kohn-Sham potentials based on accurate densities.
Throughout the year several researchers contributed various features and improvements to the code.
- Marten Buijse
- Mirko Franchini
- Oleg Gritsenko
- Lukasz Mentel
- Andre Mirtchink
- Robert van Leeuwen
The programs are currently interfaced with GAMESS(US) in order to obtain the one- and two-electron integrals, orbitals and densities. The communication occurs though a basinfo file.
The file is written by the subroutine WRITEBASINFO located in the gamess.src file in the modified
version of GAMESS(US) code for dsfun calculations.
| Name | Type | Dim | Fmt | Description |
|---|---|---|---|---|
| TITLE | CHAR | 80 | a80 | Title |
| NAT | INT | 1 | i25 | Number of atoms |
| ICH | INT | 1 | i25 | Charge |
| MUL | INT | 1 | i25 | Multiplicity |
| NUM | INT | 1 | i25 | Total number of basis functions |
| NX | INT | 1 | i25 | Total number of gaussians |
| NE | INT | 1 | i25 | Number of electrons |
| NA | INT | 1 | i25 | Number of electrons with alpha spin (NE+MUL-1)/2 |
| NB | INT | 1 | i25 | Number of electrons with beta spin (NE-MUL+1)/2 |
| NSHELL | INT | 1 | i25 | Number of basis set shells |
| NPRIMI | INT | 1 | i25 | Number of primitive functions in the basis set |
| ZAN | REAL | NAT | '(3(e25.15))' | Nuclear charges for each atom |
| C | REAL | 3, NAT | '(3(e25.15))' | Cartesian coordiantes of each atom |
| IMIN | INT | NAT | '(3(i25))' | |
| IMAX | INT | NAT | '(3(i25))' | |
| EVEC | REAL | 3 | '(3(e25.15))' | External electric fieled components |
| KATOM | INT | NSHELL | '(3(i25))' | TELLS WHICH ATOM THE SHELL IS CENTERED ON, NORMALLY MORE THAN ONE SHELL EXISTS ON EVERY ATOM. |
| INTYP | INT | NSHELL | '(3(i25))' | |
| EX | REAL | NPRIMI | '(3(e25.15))' | Gaussian exponents, for every symmetry unique primitive |
| C1 | REAL | NPRIMI | '(3(e25.15))' | |
| C2 | REAL | NPRIMI | '(3(e25.15))' | |
| KNG | INT | NSHELL | '(3(i25))' | IS THE NUMBER OF GAUSSIANS IN THIS SHELL. THEIR DATA ARE STORED CONSECUTIVELY BEGINNING AT THE -KSTART- VALUE. |
| KLOC | INT | NSHELL | '(3(i25))' | GIVES THE LOCATION OF THIS SHELL IN THE TOTAL AO BASIS, PLEASE READ THE EXAMPLEcin gamess inputa.src file |
The documentation is currently provided only in a very limited form in the project's doc directory.
If you use mendeleev in a scientific publication, please cite the software as M. A. Buijse, M. Franchini, O. V. Gritsenko, L. M. Mentel, A. Mirtchink, R. van Leeuwen, "Vconstr", 1990-, https://github.com/lmmentel/vconstr