Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
runtyp=hessian and PCM
Alexandr
planfactor@mail.ru
Hi,
I have executed optimisation in water:
$contrl runtyp=optimize [...]
[...]
$pcm [...]
[...]
Now I calculate hessian again in water:
$contrl runtyp=hessian [...]
[...]
$pcm [...]
[...]
$vec (from the previous calculation)
[...]
Whether will increase reliability (or correctness) calculation hessiun taking into account solvent (water)? Whether there is in it a necessity? Or it is possible to use at least for acceleration of calculations analyz=0?With regards,
Alexandr
![[ Previous ]](/ceilidh-icons/ceil_prv.gif)
![[ Next ]](/ceilidh-icons/ceil_nxt.gif)
![[ Index ]](/ceilidh-icons/ceil_ind.gif)
Sun Jan 9 '11 8:55pm
![[ Reply ]](/ceilidh-icons/ceil_rep.gif)
![[ Edit ]](/ceilidh-icons/ceil_edt.gif)
![[ Delete ]](/ceilidh-icons/ceil_del.gif)
This message read 1732 times