WFN file bad printed from an input with negative values of atomic mass

Alejo1982 commented 5 years ago

Good day dear developers, Today, I want to share a possible bug. I want to obtain the WFN file of a system described by two interacting molecules. Only to the second molecule, I do not want to be calculated. But its wave function I want to be used as an wave functions extension of the first molecule. What I want to resemble is to the option of gaussian "massage": http://www.lct.jussieu.fr/manuels/Gaussian98/00000452.htm (Last example).

OS is Ubuntu 18.04 Laptop i7 with nvidia 940m The version of gamess that I am using is that provided by NVIDIA. My laptop have the last version of NVIDIA tools.

The input file is:

$CONTRL SCFTYP=RHF RUNTYP=ENERGY AIMPAC=.TRUE. $END $CONTRL ICHARG=1 MAXIT=200 NOSYM=1 MPLEVL=2 $END $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END $MP2 MAXITC=200 code=ims $END $SYSTEM MWORDS=500 MEMDDI=15000 PARALL=.TRUE. $END $SCF dirscf=.true. fdiff=.true. diis=.true. $END $DATA Title C1 C 6.0 4.9231773782 -0.6512787326 -0.4219471487 C 6.0 6.1826063314 -0.6887223120 0.4925140060 C 6.0 7.4519196619 -1.0153323770 -0.3335293163 C 6.0 6.5081081973 -0.2594731448 -2.3903304877 C 6.0 5.1753818444 0.1334508114 -1.7287454392 H 1.0 8.3444084258 -1.0265588802 0.3000213638 H 1.0 6.0450050028 -1.4638083074 1.2534986075 H 1.0 4.6317150429 -1.6856429833 -0.6498857607 H 1.0 6.6864997263 0.2983222725 -3.3143803464 H 1.0 5.1665679634 1.2030879795 -1.4839380240 H 1.0 4.3536451403 -0.0529613276 -2.4309666017 C 6.0 6.6819833371 -1.7911834368 -2.5552789618 H 1.0 5.7162587631 -2.2592682180 -2.7687586579 H 1.0 7.3486324436 -2.0207509143 -3.3918814772 C 6.0 7.2901210714 -2.2886273823 -1.1995755579 H 1.0 8.2577443095 -2.7752935701 -1.3539235694 H 1.0 6.6394164565 -3.0082107544 -0.6934508417 N 7.0 7.6158801098 0.0980448784 -1.3866302571 C 6.0 8.9982208473 0.1620037352 -1.9897361417 H 1.0 9.0003241144 0.9414872149 -2.7527080777 H 1.0 9.7048756863 0.4088661287 -1.1961407507 H 1.0 9.2444014310 -0.8028281430 -2.4321695757 O 8.0 3.8911715990 0.0077665284 0.3576835063 C 6.0 6.3241799571 0.6364290202 1.2150922501 O 8.0 6.7739252571 1.6775697386 0.6559215427 O 8.0 5.9481967903 0.5859218846 2.5106201237 C 6.0 6.0058715630 1.8728806399 3.2813830292 H 1.0 5.6857427301 1.5824470639 4.2764569151 H 1.0 7.0263890588 2.2533072479 3.2741402944 H 1.0 5.3240274333 2.5869826074 2.8206422905 H 1.0 7.4022737007 0.9960897056 -0.9071446289 H 1.0 2.9783263938 -0.3055699209 0.1615499876 H -1.0 2.6233656339 0.6825897772 2.2969793904 C -6.0 1.5545685546 0.8584047257 2.4267524662 C -6.0 0.7847254011 -0.0715588963 1.5364882473 H -1.0 1.3248528386 1.8920301663 2.1451249132 H -1.0 1.2567689710 0.7114672410 3.4657407303 O -8.0 -0.5087432861 -0.2667205447 2.0025531310 O -8.0 1.1999813080 -0.6063994679 0.4825050222 C -6.0 -1.4405585435 -1.0799724779 1.1888359656 C -6.0 -2.6481547258 -0.2446498387 0.8278608645 H -1.0 -0.9013919925 -1.5027841330 0.3347411385 C -6.0 -2.0575148930 -2.1142503309 2.1509625471 O -8.0 -2.6562763247 1.0677745067 0.0526398707 C -6.0 -3.7180699868 -1.0427247672 0.0746096485 H -1.0 -3.0875010896 0.0347149047 1.7939201525 H -1.0 -1.4593693828 -2.3423045865 3.0287712709 C -6.0 -3.3192018557 -2.6094011485 2.0242822556 C -6.0 -4.0923283425 1.2564804783 0.0098024943 C -6.0 -4.7597939762 0.0365222674 0.1774060474 C -6.0 -4.0596678232 -2.3975982700 0.7069811838 C -6.0 -3.5213436911 -1.3031821201 -1.4371281416 H -1.0 -3.7212895007 -3.2803749060 2.7810789795 C -6.0 -4.8370117384 2.4348355175 -0.0040702045 C -6.0 -6.1071326598 -0.0928656570 0.4757191309 H -1.0 -3.6029445144 -3.1677794977 0.0534328750 C -6.0 -5.5802357534 -2.5977294096 0.4767697979 C -6.0 -4.9036799986 -1.7424819848 -1.9773709788 H -1.0 -3.2400500146 -0.3840117241 -1.9670704006 H -1.0 -2.7534700734 -2.0677726383 -1.6159648899 C -6.0 -6.2336479913 2.3372781618 0.2048585814 O -8.0 -4.2531534764 3.7067136152 -0.1982270898 C -6.0 -6.8579898295 1.1083899803 0.5221673056 C -6.0 -6.5385739726 -1.4775403518 0.9493425951 H -1.0 -5.9258154989 -3.5673308005 0.8654620281 N -7.0 -5.6442174208 -2.7968630060 -1.0928188278 H -1.0 -4.8294418133 -2.2116339969 -2.9641949117 H -1.0 -5.5762849930 -0.8856478081 -2.0327628696 H -1.0 -6.8048023033 3.2605754637 0.2131756908 C -6.0 -3.4397269106 3.8543701685 -1.3795380357 H -1.0 -7.9228054319 1.0961008702 0.7443647502 H -1.0 -7.5697372863 -1.7156262320 0.6620962174 H -1.0 -6.5150427417 -1.5104845430 2.0502398498 C -6.0 -7.0662027199 -2.9884150840 -1.6001860200 H -1.0 -5.1526412796 -3.6862860760 -1.2430550201 O -8.0 -3.2700446966 2.9187080112 -2.1689206776 C -6.0 -2.9073718402 5.2498336912 -1.4590302923 H -1.0 -7.5668279086 -3.7180868768 -0.9619381925 H -1.0 -7.0142581265 -3.3535677854 -2.6270694584 H -1.0 -7.5748566352 -2.0265157651 -1.5682768506 H -1.0 -3.7338676807 5.9581440046 -1.5625261752 H -1.0 -2.3659839014 5.4959244895 -0.5416437173 H -1.0 -2.2444208498 5.3256226309 -2.3208326819 $END

colleeneb commented 5 years ago

Apologies in advance if I don't understand what you are asking, but I think you're asking how to compute a counterpoise correction in GAMESS.

I'm not an expert at this, but I think what needs to be done in GAMESS is set up an input file where the atoms you don't want to be included have 0 for nuclear charge, not negative numbers like in the input shown. (And then repeat for the each fragment where you don't want the atoms to be included.) I don't know if you have access to the following book or not, but it at least says it has an example input for GAMESS. Here's a google books link to it.

colleeneb commented 5 years ago

To be clear, in addition to using a 0 nuclear charge, you'd likely need to include the basis set from the basis set exchange explicitly.

$DATA
Title
C1
C 6.0 4.9231773782 -0.6512787326 -0.4219471487
S   6
  1   4563.2400000              0.00196665       
  2    682.0240000              0.0152306        
  3    154.9730000              0.0761269        
  4     44.4553000              0.2608010        
  5     13.0290000              0.6164620        
  6      1.8277300              0.2210060        
L   3
  1     20.9642000              0.1146600              0.0402487        
  2      4.8033100              0.9199990              0.2375940        
  3      1.4593300             -0.00303068             0.8158540        
L   1
  1      0.4834560              1.0000000              1.0000000        
L   1
  1      0.1455850              1.0000000              1.0000000        
L   1
  1      0.0438000              1.0000000              1.0000000        
D   1
  1      0.6260000              1.0000000  
...
H 0.0 2.6233656339 0.6825897772 2.2969793904
S   3
  1     33.8650000              0.0254938        
  2      5.0947900              0.1903730        
  3      1.1587900              0.8521610        
S   1
  1      0.3258400              1.0000000        
S   1
  1      0.1027410              1.0000000        
S   1
  1      0.0360000              1.0000000        
P   1
  1      0.7500000              1.0000000
...

Edited to update: when I run this file, the energy is the same as using negative atomic numbers. So I think the original input is ok, and I am unsure what the bug is.

Alejo1982 commented 5 years ago

Thank you for your answer and I am sorry for this late reply. My old laptop broke.

You are right, the energy values obtained with both inputs have to be the same. But, at this point I am not sure if both inputs print correctly the wavefunction or WFN file to AIMPAC.

I do not know the answer because I amnot sure on how to write properly the input as you suggest me. The input that I have is at the bottom of this message. When I run it, it falls and I do not know how to continue.

The new input is:

$CONTRL SCFTYP=RHF RUNTYP=ENERGY AIMPAC=.TRUE. $END $CONTRL ICHARG=1 MAXIT=200 NOSYM=1 MPLEVL=2 $END $MP2 MAXITC=200 code=ims $END $SYSTEM COREFL=.TRUE. MWORDS=500 MEMDDI=15000 PARALL=.TRUE. $END $SCF dirscf=.true. fdiff=.true. diis=.true. $END $DATA Title C1 C 6.0 4.9231773782 -0.6512787326 -0.4219471487 N311 6 1 1 S 6 1 4563.2400000 0.00196665
2 682.0240000 0.0152306
3 154.9730000 0.0761269
4 44.4553000 0.2608010
5 13.0290000 0.6164620
6 1.8277300 0.2210060
L 3 1 20.9642000 0.1146600 0.0402487
2 4.8033100 0.9199990 0.2375940
3 1.4593300 -0.00303068 0.8158540
L 1 1 0.4834560 1.0000000 1.0000000
L 1 1 0.1455850 1.0000000 1.0000000
D 1 1 0.6260000 1.0000000

C 6.0 6.1826063314 -0.6887223120 0.4925140060 N311 6 1 1 S 6 1 4563.2400000 0.00196665
2 682.0240000 0.0152306
3 154.9730000 0.0761269
4 44.4553000 0.2608010
5 13.0290000 0.6164620
6 1.8277300 0.2210060
L 3 1 20.9642000 0.1146600 0.0402487
2 4.8033100 0.9199990 0.2375940
3 1.4593300 -0.00303068 0.8158540
L 1 1 0.4834560 1.0000000 1.0000000
L 1 1 0.1455850 1.0000000 1.0000000
D 1 1 0.6260000 1.0000000

C 6.0 7.4519196619 -1.0153323770 -0.3335293163 N311 6 1 1 S 6 1 4563.2400000 0.00196665
2 682.0240000 0.0152306
3 154.9730000 0.0761269
4 44.4553000 0.2608010
5 13.0290000 0.6164620
6 1.8277300 0.2210060
L 3 1 20.9642000 0.1146600 0.0402487
2 4.8033100 0.9199990 0.2375940
3 1.4593300 -0.00303068 0.8158540
L 1 1 0.4834560 1.0000000 1.0000000
L 1 1 0.1455850 1.0000000 1.0000000
D 1 1 0.6260000 1.0000000

C 6.0 6.5081081973 -0.2594731448 -2.3903304877 N311 6 1 1 S 6 1 4563.2400000 0.00196665
2 682.0240000 0.0152306
3 154.9730000 0.0761269
4 44.4553000 0.2608010
5 13.0290000 0.6164620
6 1.8277300 0.2210060
L 3 1 20.9642000 0.1146600 0.0402487
2 4.8033100 0.9199990 0.2375940
3 1.4593300 -0.00303068 0.8158540
L 1 1 0.4834560 1.0000000 1.0000000
L 1 1 0.1455850 1.0000000 1.0000000
D 1 1 0.6260000 1.0000000

C 6.0 5.1753818444 0.1334508114 -1.7287454392 N311 6 1 1 S 6 1 4563.2400000 0.00196665
2 682.0240000 0.0152306
3 154.9730000 0.0761269
4 44.4553000 0.2608010
5 13.0290000 0.6164620
6 1.8277300 0.2210060
L 3 1 20.9642000 0.1146600 0.0402487
2 4.8033100 0.9199990 0.2375940
3 1.4593300 -0.00303068 0.8158540
L 1 1 0.4834560 1.0000000 1.0000000
L 1 1 0.1455850 1.0000000 1.0000000
D 1 1 0.6260000 1.0000000

H 1.0 8.3444084258 -1.0265588802 0.3000213638 N311 6 1 1 S 3 1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
S 1 1 0.3258400 1.0000000
S 1 1 0.1027410 1.0000000
P 1 1 0.7500000 1.0000000

H 1.0 6.0450050028 -1.4638083074 1.2534986075 N311 6 1 1 S 3 1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
S 1 1 0.3258400 1.0000000
S 1 1 0.1027410 1.0000000
P 1 1 0.7500000 1.0000000

H 1.0 4.6317150429 -1.6856429833 -0.6498857607 N311 6 1 1 S 3 1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
S 1 1 0.3258400 1.0000000
S 1 1 0.1027410 1.0000000
P 1 1 0.7500000 1.0000000

H 1.0 6.6864997263 0.2983222725 -3.3143803464 N311 6 1 1 S 3 1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
S 1 1 0.3258400 1.0000000
S 1 1 0.1027410 1.0000000
P 1 1 0.7500000 1.0000000

H 1.0 5.1665679634 1.2030879795 -1.4839380240 N311 6 1 1 S 3 1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
S 1 1 0.3258400 1.0000000
S 1 1 0.1027410 1.0000000
P 1 1 0.7500000 1.0000000

H 1.0 4.3536451403 -0.0529613276 -2.4309666017 N311 6 1 1 S 3 1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
S 1 1 0.3258400 1.0000000
S 1 1 0.1027410 1.0000000
P 1 1 0.7500000 1.0000000

C 6.0 6.6819833371 -1.7911834368 -2.5552789618 N311 6 1 1 S 6 1 4563.2400000 0.00196665
2 682.0240000 0.0152306
3 154.9730000 0.0761269
4 44.4553000 0.2608010
5 13.0290000 0.6164620
6 1.8277300 0.2210060
L 3 1 20.9642000 0.1146600 0.0402487
2 4.8033100 0.9199990 0.2375940
3 1.4593300 -0.00303068 0.8158540
L 1 1 0.4834560 1.0000000 1.0000000
L 1 1 0.1455850 1.0000000 1.0000000
D 1 1 0.6260000 1.0000000

H 1.0 5.7162587631 -2.2592682180 -2.7687586579 N311 6 1 1 S 3 1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
S 1 1 0.3258400 1.0000000
S 1 1 0.1027410 1.0000000
P 1 1 0.7500000 1.0000000

H 1.0 7.3486324436 -2.0207509143 -3.3918814772 N311 6 1 1 S 3 1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
S 1 1 0.3258400 1.0000000
S 1 1 0.1027410 1.0000000
P 1 1 0.7500000 1.0000000

C 6.0 7.2901210714 -2.2886273823 -1.1995755579 N311 6 1 1 S 6 1 4563.2400000 0.00196665
2 682.0240000 0.0152306
3 154.9730000 0.0761269
4 44.4553000 0.2608010
5 13.0290000 0.6164620
6 1.8277300 0.2210060
L 3 1 20.9642000 0.1146600 0.0402487
2 4.8033100 0.9199990 0.2375940
3 1.4593300 -0.00303068 0.8158540
L 1 1 0.4834560 1.0000000 1.0000000
L 1 1 0.1455850 1.0000000 1.0000000
D 1 1 0.6260000 1.0000000

H 1.0 8.2577443095 -2.7752935701 -1.3539235694 N311 6 1 1 S 3 1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
S 1 1 0.3258400 1.0000000
S 1 1 0.1027410 1.0000000
P 1 1 0.7500000 1.0000000

H 1.0 6.6394164565 -3.0082107544 -0.6934508417 N311 6 1 1 S 3 1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
S 1 1 0.3258400 1.0000000
S 1 1 0.1027410 1.0000000
P 1 1 0.7500000 1.0000000

N 7.0 7.6158801098 0.0980448784 -1.3866302571 N311 6 1 1 S 6 1 6293.4800000 0.00196979
2 949.0440000 0.0149613
3 218.7760000 0.0735006
4 63.6916000 0.2489370
5 18.8282000 0.6024600
6 2.7202300 0.2562020
L 3 1 30.6331000 0.1119060 0.0383119
2 7.0261400 0.9216660 0.2374030
3 2.1120500 -0.00256919 0.8175920
L 1 1 0.6840090 1.0000000 1.0000000
L 1 1 0.2008780 1.0000000 1.0000000
D 1 1 0.9130000 1.0000000

C 6.0 8.9982208473 0.1620037352 -1.9897361417 N311 6 1 1 S 6 1 4563.2400000 0.00196665
2 682.0240000 0.0152306
3 154.9730000 0.0761269
4 44.4553000 0.2608010
5 13.0290000 0.6164620
6 1.8277300 0.2210060
L 3 1 20.9642000 0.1146600 0.0402487
2 4.8033100 0.9199990 0.2375940
3 1.4593300 -0.00303068 0.8158540
L 1 1 0.4834560 1.0000000 1.0000000
L 1 1 0.1455850 1.0000000 1.0000000
D 1 1 0.6260000 1.0000000

H 1.0 9.0003241144 0.9414872149 -2.7527080777 N311 6 1 1 S 3 1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
S 1 1 0.3258400 1.0000000
S 1 1 0.1027410 1.0000000
P 1 1 0.7500000 1.0000000

H 1.0 9.7048756863 0.4088661287 -1.1961407507 N311 6 1 1 S 3 1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
S 1 1 0.3258400 1.0000000
S 1 1 0.1027410 1.0000000
P 1 1 0.7500000 1.0000000

H 1.0 9.2444014310 -0.8028281430 -2.4321695757 N311 6 1 1 S 3 1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
S 1 1 0.3258400 1.0000000
S 1 1 0.1027410 1.0000000
P 1 1 0.7500000 1.0000000

O 8.0 3.8911715990 0.0077665284 0.3576835063 N311 6 1 1 S 6 1 8588.5000000 0.00189515
2 1297.2300000 0.0143859
3 299.2960000 0.0707320
4 87.3771000 0.2400010
5 25.6789000 0.5947970
6 3.7400400 0.2808020
L 3 1 42.1175000 0.1138890 0.0365114
2 9.6283700 0.9208110 0.2371530
3 2.8533200 -0.00327447 0.8197020
L 1 1 0.9056610 1.0000000 1.0000000
L 1 1 0.2556110 1.0000000 1.0000000
D 1 1 1.2920000 1.0000000

C 6.0 6.3241799571 0.6364290202 1.2150922501 N311 6 1 1 S 6 1 4563.2400000 0.00196665
2 682.0240000 0.0152306
3 154.9730000 0.0761269
4 44.4553000 0.2608010
5 13.0290000 0.6164620
6 1.8277300 0.2210060
L 3 1 20.9642000 0.1146600 0.0402487
2 4.8033100 0.9199990 0.2375940
3 1.4593300 -0.00303068 0.8158540
L 1 1 0.4834560 1.0000000 1.0000000
L 1 1 0.1455850 1.0000000 1.0000000
D 1 1 0.6260000 1.0000000

O 8.0 6.7739252571 1.6775697386 0.6559215427 N311 6 1 1 S 6 1 8588.5000000 0.00189515
2 1297.2300000 0.0143859
3 299.2960000 0.0707320
4 87.3771000 0.2400010
5 25.6789000 0.5947970
6 3.7400400 0.2808020
L 3 1 42.1175000 0.1138890 0.0365114
2 9.6283700 0.9208110 0.2371530
3 2.8533200 -0.00327447 0.8197020
L 1 1 0.9056610 1.0000000 1.0000000
L 1 1 0.2556110 1.0000000 1.0000000
D 1 1 1.2920000 1.0000000

O 8.0 5.9481967903 0.5859218846 2.5106201237 N311 6 1 1 S 6 1 8588.5000000 0.00189515
2 1297.2300000 0.0143859
3 299.2960000 0.0707320
4 87.3771000 0.2400010
5 25.6789000 0.5947970
6 3.7400400 0.2808020
L 3 1 42.1175000 0.1138890 0.0365114
2 9.6283700 0.9208110 0.2371530
3 2.8533200 -0.00327447 0.8197020
L 1 1 0.9056610 1.0000000 1.0000000
L 1 1 0.2556110 1.0000000 1.0000000
D 1 1 1.2920000 1.0000000

C 6.0 6.0058715630 1.8728806399 3.2813830292 N311 6 1 1 S 6 1 4563.2400000 0.00196665
2 682.0240000 0.0152306
3 154.9730000 0.0761269
4 44.4553000 0.2608010
5 13.0290000 0.6164620
6 1.8277300 0.2210060
L 3 1 20.9642000 0.1146600 0.0402487
2 4.8033100 0.9199990 0.2375940
3 1.4593300 -0.00303068 0.8158540
L 1 1 0.4834560 1.0000000 1.0000000
L 1 1 0.1455850 1.0000000 1.0000000
D 1 1 0.6260000 1.0000000

H 1.0 5.6857427301 1.5824470639 4.2764569151 N311 6 1 1 S 3 1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
S 1 1 0.3258400 1.0000000
S 1 1 0.1027410 1.0000000
P 1 1 0.7500000 1.0000000

H 1.0 7.0263890588 2.2533072479 3.2741402944 N311 6 1 1 S 3 1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
S 1 1 0.3258400 1.0000000
S 1 1 0.1027410 1.0000000
P 1 1 0.7500000 1.0000000

H 1.0 5.3240274333 2.5869826074 2.8206422905 N311 6 1 1 S 3 1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
S 1 1 0.3258400 1.0000000
S 1 1 0.1027410 1.0000000
P 1 1 0.7500000 1.0000000

H 1.0 7.4022737007 0.9960897056 -0.9071446289 N311 6 1 1 S 3 1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
S 1 1 0.3258400 1.0000000
S 1 1 0.1027410 1.0000000
P 1 1 0.7500000 1.0000000

H 1.0 2.9783263938 -0.3055699209 0.1615499876 N311 6 1 1 S 3 1 33.8650000 0.0254938
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3 1.1587900 0.8521610
S 1 1 0.3258400 1.0000000
S 1 1 0.1027410 1.0000000
P 1 1 0.7500000 1.0000000

H 0.0 -2.3659839014 5.4959244895 -0.5416437173 N311 6 1 1 S 3 1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
S 1 1 0.3258400 1.0000000
S 1 1 0.1027410 1.0000000
P 1 1 0.7500000 1.0000000

H 0.0 -2.2444208498 5.3256226309 -2.3208326819 N311 6 1 1 S 3 1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
S 1 1 0.3258400 1.0000000
S 1 1 0.1027410 1.0000000
P 1 1 0.7500000 1.0000000
$END

Alejo1982 commented 5 years ago

Good day, Thank you for your recommendation. It worked. The properly way to introduce explicit basis set is with white lines at the end of each basis set:

... H 0.0 -2.3659839014 5.4959244895 -0.5416437173 S 3 1 33.8650000 0.0254938 2 5.0947900 0.1903730 3 1.1587900 0.8521610 S 1 1 0.3258400 1.0000000 S 1 1 0.1027410 1.0000000 P 1 1 0.7500000 1.0000000

H 0.0 -2.2444208498 5.3256226309 -2.3208326819 S 3 1 33.8650000 0.0254938 2 5.0947900 0.1903730 3 1.1587900 0.8521610 S 1 1 0.3258400 1.0000000 S 1 1 0.1027410 1.0000000 P 1 1 0.7500000 1.0000000

$END

Relative to WFN file to AIMPAC, this is the proper way to obtain a well printed wave function. Thank you again.

colleeneb commented 5 years ago

: ) You are correct. (Sorry for the delay on my end, too, and I should have directly attached the input file with the explicit basis that I was testing with initially.)

gms-bbg / gamess-issues

WFN file bad printed from an input with negative values of atomic mass #4