<br><font size=2 face="sans-serif">Dear all,</font>
<br>
<br><font size=2 face="sans-serif">I am trying to run a MC-SCF calculation
for a rather big system.</font>
<br><font size=2 face="sans-serif">In order to prevent molpro from filling
my file system, I use the gdirect option. Nevertheless, the MC-SCF </font>
<br><font size=2 face="sans-serif">procedure seems to save data which I
cannot locate (du or ls only show small files). Only df tells me
that data </font>
<br><font size=2 face="sans-serif">is written to the filesystem since the
amount of free memory is continually decreasing.</font>
<br>
<br><font size=2 face="sans-serif">By the way, the scratch disk I am using
is a ramdisk. Using a normal harddisk is not possible because then,</font>
<br><font size=2 face="sans-serif">the molpro is always waiting for the
i/o to be completed and the calculation does not continue at all.</font>
<br>
<br><font size=2 face="sans-serif">I'd appreciate your help if you could
tell me what is going wrong and how I could prevent molpro from filling
my</font>
<br><font size=2 face="sans-serif">filesystems!</font>
<br>
<br><font size=2 face="sans-serif">Best and thank you in advance</font>
<br><font size=2 face="sans-serif">Andreas</font>
<br>
<br><font size=2 face="sans-serif">input:</font>
<br>
<br><font size=2 face="sans-serif">memory,500,m</font>
<br><font size=2 face="sans-serif">file,2,molpro.wfu</font>
<br><font size=2 face="sans-serif">geomtyp=xyz</font>
<br><font size=2 face="sans-serif">geometry={z</font>
<br><font size=2 face="sans-serif">68</font>
<br><font size=2 face="sans-serif">comment</font>
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<br><font size=2 face="sans-serif">}</font>
<br>
<br><font size=2 face="sans-serif">! Def2-SV(P) EMSL Basis
Set Exchange Library 6/4/10 3:01 AM</font>
<br><font size=2 face="sans-serif">basis={</font>
<br><font size=2 face="sans-serif">!</font>
<br><font size=2 face="sans-serif">! HYDROGEN (4s)
-> [2s]</font>
<br><font size=2 face="sans-serif">! HYDROGEN (4s)
-> [2s]</font>
<br><font size=2 face="sans-serif">s, H , 13.0107010, 1.9622572, 0.44453796,
0.12194962</font>
<br><font size=2 face="sans-serif">c, 1.3, 0.19682158E-01, 0.13796524,
0.47831935</font>
<br><font size=2 face="sans-serif">c, 4.4, 1</font>
<br><font size=2 face="sans-serif">! CARBON (7s,4p,1d)
-> [3s,2p,1d]</font>
<br><font size=2 face="sans-serif">! CARBON (7s,4p,1d)
-> [3s,2p,1d]</font>
<br><font size=2 face="sans-serif">s, C , 1238.4016938, 186.29004992, 42.251176346,
11.676557932, 3.5930506482, 0.40245147363, 0.13090182668</font>
<br><font size=2 face="sans-serif">c, 1.5, 0.54568832082E-02, 0.40638409211E-01,
0.18025593888, 0.46315121755, 0.44087173314</font>
<br><font size=2 face="sans-serif">c, 6.6, 1</font>
<br><font size=2 face="sans-serif">c, 7.7, 1</font>
<br><font size=2 face="sans-serif">p, C , 9.4680970621, 2.0103545142, 0.54771004707,
0.15268613795</font>
<br><font size=2 face="sans-serif">c, 1.3, 0.38387871728E-01, 0.21117025112,
0.51328172114</font>
<br><font size=2 face="sans-serif">c, 4.4, 1</font>
<br><font size=2 face="sans-serif">d, C , 0.8000000</font>
<br><font size=2 face="sans-serif">c, 1.1, 1</font>
<br><font size=2 face="sans-serif">! NITROGEN (7s,4p,1d)
-> [3s,2p,1d]</font>
<br><font size=2 face="sans-serif">! NITROGEN (7s,4p,1d)
-> [3s,2p,1d]</font>
<br><font size=2 face="sans-serif">s, N , 1712.8415853, 257.64812677, 58.458245853,
16.198367905, 5.0052600809, 0.58731856571, 0.18764592253</font>
<br><font size=2 face="sans-serif">c, 1.5, -0.53934125305E-02, -0.40221581118E-01,
-0.17931144990, -0.46376317823, -0.44171422662</font>
<br><font size=2 face="sans-serif">c, 6.6, 1</font>
<br><font size=2 face="sans-serif">c, 7.7, 1</font>
<br><font size=2 face="sans-serif">p, N , 13.571470233, 2.9257372874, 0.79927750754,
0.21954348034</font>
<br><font size=2 face="sans-serif">c, 1.3, -0.40072398852E-01, -0.21807045028,
-0.51294466049</font>
<br><font size=2 face="sans-serif">c, 4.4, 1</font>
<br><font size=2 face="sans-serif">d, N , 1.0000000</font>
<br><font size=2 face="sans-serif">c, 1.1, 1</font>
<br><font size=2 face="sans-serif">! SULFUR (10s,7p,1d)
-> [4s,3p,1d]</font>
<br><font size=2 face="sans-serif">! SULFUR (10s,7p,1d)
-> [4s,3p,1d]</font>
<br><font size=2 face="sans-serif">s, S , 9184.9303010, 1381.5105503, 313.87147580,
88.053870623, 27.039914905, 45.648731303, 4.9664522326, 2.0116242047, 0.35661077013,
0.13507221477</font>
<br><font size=2 face="sans-serif">c, 1.5, -0.22294387756E-02, -0.16683029937E-01,
-0.75262436116E-01, -0.19376827038, -0.17718020803</font>
<br><font size=2 face="sans-serif">c, 6.8, -0.10736062573, 0.65066293018,
0.59712155354</font>
<br><font size=2 face="sans-serif">c, 9.9, 1</font>
<br><font size=2 face="sans-serif">c, 10.10, 1</font>
<br><font size=2 face="sans-serif">p, S , 261.98233439, 61.306894736, 19.103729887,
6.6567720378, 2.3959635161, 0.61776161679, 0.16993376871</font>
<br><font size=2 face="sans-serif">c, 1.5, -0.92729929822E-02, -0.66547669241E-01,
-0.24828595903, -0.48703847402, -0.39337850312</font>
<br><font size=2 face="sans-serif">c, 6.6, 1</font>
<br><font size=2 face="sans-serif">c, 7.7, 1</font>
<br><font size=2 face="sans-serif">d, S , 0.5500000</font>
<br><font size=2 face="sans-serif">c, 1.1, 1</font>
<br><font size=2 face="sans-serif">}</font>
<br>
<br>
<br><font size=2 face="sans-serif">gdirect</font>
<br>
<br><font size=2 face="sans-serif">{multi</font>
<br><font size=2 face="sans-serif">OCC,122,88</font>
<br><font size=2 face="sans-serif">CLOSED,118,88</font>
<br><font size=2 face="sans-serif">FROZEN,2101.2</font>
<br><font size=2 face="sans-serif">WF,416,1,0</font>
<br><font size=2 face="sans-serif">START,2101.2</font>
<br><font size=2 face="sans-serif">ORBITAL,2140.2</font>
<br><font size=2 face="sans-serif">NATORB,PRINT,CI}</font>
<br>
<br><font size=2 face="sans-serif">put,molden,mos.molden</font>
<br>
<br><font size=2 face="sans-serif">{pop</font>
<br><font size=2 face="sans-serif">density,2140.2}</font>