Dear Molpro users and developers,
I am running with molpro 2021.3 some F12 geometry optimizations on small vdW complexes. In the log file, in the middle of MP2-F12 iteration, this warning appears:
? Warning
? Large GAs used without preallocation
? The problem occurs in mpp
The results below MAY BE INCORRECT!
See "Running Molpro on parallel computers" in Molpro manual.
Should I be worried about this?
Here I attach the input file
***,pcb;
memory,1000,m
wf,charge=0,spin=1,elec=27,sym=1
B1= 1.34476905 ANG
B2= 2.27450744 ANG
A1= 175.35583635 DEG
B3= 0.96128241 ANG
A2= 118.01765989 DEG
D= 54.38103712 DEG
geometry={
S
H,1,B1
O,2,B2,1,A1
H,3,B3,2,A2,1,D,0
H,3,B3,2,A2,1,-D,0
}
basis=cc-pwCVTZ
{rhf,so-sci}
{mp2-f12}
{optg,gaussian,srms=4.e-6,grms=1.e-6}
Thank you in advance
Best regards
--
Jacopo Lupi
PhD Student in Methods and Models for Molecular Sciences
SMART Laboratory
Scuola Normale Superiore
Piazza dei Cavalieri 7, 56126 Pisa (Italy)