[molpro-user] Technical Question
martinspenke at yahoo.de
Sat May 16 18:27:56 BST 2015
Thanks a lot Muammar,
now i have another problem, i try to dump the 2-electron integrals by FCIDUMP keyword for 110 atoms, but regardless of using gdirect or not, it takes me huge huge amount of memory, any possible way to circumvent this ?I have 512 GB ram available and let it run on 16 processors, but it seems it is not enough to obtain FCIDUMP file.
number of electrons : 6 considered occupied states : 3considered unoccupied states : 3The molecule has many orbitals but i am only interested in homo-lumo region, i do not figure it out why molpro needs such a huge amount of memory for dumping FCIDUMP file for this relatively small active space ?????
Muammar El Khatib <muammarelkhatib at gmail.com> schrieb am 19:07 Samstag, 16.Mai 2015:
On 14/05/15 21:19, Martin Spenke wrote:
> Unfortunately my tmp file increase to some 200-300 GB, how can i avoid that
> molpro writes the 2-electron integrals into the disk
Check the GDIRECT directive in the manual:
Muammar El Khatib.
http://muammar.me | http://proyectociencia.org
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