[molpro-user] MATROP in MOLPRO 2010.1

[Tatiana Korona]

Dear Andrey,

I am afraid that the part of matrop handling transition density matrices in the 
way shown below has been added in 2012, i.e. it does not exist in molpro2010.1.

Best wishes,

Tatiana

On Fri, 16 Sep 2016, Andrey Pershin wrote:

> How to change this commands for running on MOLPRO 2010.1? This code are
> written for running on MOLPRO 2012.1
> {matrop;
> load,trdm,dens,4300.2,transition,stateb=1.1,statek=1.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=1.1,statek=2.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=1.1,statek=3.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=1.1,statek=4.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=1.1,statek=5.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=1.1,statek=6.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=1.1,statek=7.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=2.1,statek=2.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=2.1,statek=3.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=2.1,statek=4.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=2.1,statek=5.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=2.1,statek=6.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=2.1,statek=7.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=3.1,statek=3.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=3.1,statek=4.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=3.1,statek=5.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=3.1,statek=6.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=3.1,statek=7.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=4.1,statek=4.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=4.1,statek=5.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=4.1,statek=6.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=4.1,statek=7.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=5.1,statek=5.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=5.1,statek=6.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=5.1,statek=7.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=6.1,statek=6.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=6.1,statek=7.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> load,trdm,dens,4300.2,transition,stateb=7.1,statek=7.1;
> load,pot,oper,pot(0),,0,0,0
> trace,ep,trdm,pot,1,0
> }
>
> Andrey Pershin, Master's student, Samara University, Samara, Russia
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND